LMucko/crystallography-open-database huggingface dataset:
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720752
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9345(3)
_cell_length_b                   3.01209(8)
_cell_length_c                   4.59219(13)
_cell_measurement_temperature    64.8(1)
_cell_volume                     137.415(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      64.8(1)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3943
_pd_proc_2theta_range_min        3.7443
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.9728
_pd_proc_ls_prof_wR_expected     1.8380
_pd_proc_ls_prof_wR_factor       3.8273
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.5233
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_cell_volume        137.415(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720752
_struct_title                    'alpha-FeOOH at 64.8(1) K'
_pd_proc_ls_prof_cr_factor       17.8854
_pd_proc_ls_prof_cwr_factor      17.5126
_pd_proc_ls_prof_cwr_expected    8.4102
_pd_proc_ls_prof_chi2            4.3360
_pd_proc_ls_prof_echi2           4.3360
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720753
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9520(3)
_cell_length_b                   3.02315(11)
_cell_length_c                   4.60287(18)
_cell_measurement_temperature    377(1)
_cell_volume                     138.484(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      377(1)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3789
_pd_proc_2theta_range_min        3.7289
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.5009
_pd_proc_ls_prof_wR_expected     2.6373
_pd_proc_ls_prof_wR_factor       4.3979
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.0217
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_cell_volume        138.484(9)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720753
_struct_title                    'alpha-FeOOH at 377(1) K'
_pd_proc_ls_prof_cr_factor       27.3212
_pd_proc_ls_prof_cwr_factor      24.5887
_pd_proc_ls_prof_cwr_expected    14.7449
_pd_proc_ls_prof_chi2            2.7809
_pd_proc_ls_prof_echi2           2.7809
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720754
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9600(4)
_cell_length_b                   3.02656(12)
_cell_length_c                   4.60577(19)
_cell_measurement_temperature    481(1)
_cell_volume                     138.839(10)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      481(1)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3754
_pd_proc_2theta_range_min        3.7254
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.4805
_pd_proc_ls_prof_wR_expected     2.6932
_pd_proc_ls_prof_wR_factor       4.4297
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     27
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.2997
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_cell_volume        138.839(9)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720754
_struct_title                    'alpha-FeOOH at 481(1) K'
_pd_proc_ls_prof_cr_factor       25.6982
_pd_proc_ls_prof_cwr_factor      23.8299
_pd_proc_ls_prof_cwr_expected    14.4884
_pd_proc_ls_prof_chi2            2.7052
_pd_proc_ls_prof_echi2           2.7052
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720755
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9379(3)
_cell_length_b                   3.01376(11)
_cell_length_c                   4.59476(19)
_cell_measurement_temperature    188.8(4)
_cell_volume                     137.615(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      188.8(4)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3941
_pd_proc_2theta_range_min        3.7441
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.5981
_pd_proc_ls_prof_wR_expected     2.6122
_pd_proc_ls_prof_wR_factor       4.5931
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.7296
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_cell_volume        137.616(9)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720755
_struct_title                    'alpha-FeOOH at 188.8(4) K'
_pd_proc_ls_prof_cr_factor       23.0199
_pd_proc_ls_prof_cwr_factor      22.0854
_pd_proc_ls_prof_cwr_expected    12.5604
_pd_proc_ls_prof_chi2            3.0918
_pd_proc_ls_prof_echi2           3.0918
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720756
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9346(3)
_cell_length_b                   3.01225(10)
_cell_length_c                   4.59301(16)
_cell_measurement_temperature    104.1(1)
_cell_volume                     137.448(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      104.1(1)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3957
_pd_proc_2theta_range_min        3.7457
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.4793
_pd_proc_ls_prof_wR_expected     2.6016
_pd_proc_ls_prof_wR_factor       4.4484
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.5983
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720756
_struct_title                    'alpha-FeOOH at 104.1(1) K'
_pd_proc_ls_prof_cr_factor       22.1009
_pd_proc_ls_prof_cwr_factor      20.9902
_pd_proc_ls_prof_cwr_expected    12.2756
_pd_proc_ls_prof_chi2            2.9238
_pd_proc_ls_prof_echi2           2.9238
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720757
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9444(3)
_cell_length_b                   3.01795(9)
_cell_length_c                   4.59856(15)
_cell_measurement_temperature    277.6(8)
_cell_volume                     138.011(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      277.6(8)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64999
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3882
_pd_proc_2theta_range_min        3.7382
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7974
_pd_proc_ls_prof_wR_expected     1.8523
_pd_proc_ls_prof_wR_factor       3.5860
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         317
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.1099
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_cell_volume        138.010(7)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720757
_struct_title                    'alpha-FeOOH at 277.6(8) K'
_pd_proc_ls_prof_cr_factor       19.2688
_pd_proc_ls_prof_cwr_factor      18.4827
_pd_proc_ls_prof_cwr_expected    9.5471
_pd_proc_ls_prof_chi2            3.7479
_pd_proc_ls_prof_echi2           3.7479
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Nambu, Yusuke; Kuwabara, Akihide; Kawamata, Masahiro; Mori, Seira; Okazaki, Megumi; Maeda, Kazuhiko; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt00217f

data_7720758
_publ_section_title
;
 Refining hydrogen positions in &#x3b1;-FeOOH through combined neutron
 diffraction and computational techniques.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/d5dt00217f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Fe H O2'
_chemical_name_common            Goethite
_chemical_name_systematic        alpha-FeOOH
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9359(3)
_cell_length_b                   3.01264(10)
_cell_length_c                   4.59335(16)
_cell_measurement_temperature    145.7(2)
_cell_volume                     137.494(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      145.7(2)
_diffrn_measurement_device_type  powder
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.34171
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        153.64900
_pd_meas_2theta_range_min        2.99900
_pd_meas_number_of_points        3014
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        154.3968
_pd_proc_2theta_range_min        3.7468
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.3475
_pd_proc_ls_prof_wR_expected     2.6088
_pd_proc_ls_prof_wR_factor       4.2984
_pd_proc_wavelength              1.341709
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.8063
_cod_data_source_file            d5dt00217f2.cif
_cod_data_source_block           Nuclear_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7720752--7720761.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               7720758
_struct_title                    'alpha-FeOOH at 145.7(2) K'
_pd_proc_ls_prof_cr_factor       21.1305
_pd_proc_ls_prof_cwr_factor      20.3985
_pd_proc_ls_prof_cwr_expected    12.3801
_pd_proc_ls_prof_chi2            2.7149
_pd_proc_ls_prof_echi2           2.7149