The proton conduction behavior of two 1D open-framework metal phosphates with similar crystal structures and different hydrogen bond networks
Zhang, Kai-ming; Ji, Min-fang; Zhou, Xue-Yi; Xuan, Fang; Duan, Bo-yuan; Yuan, Yuan; Liu, Guang-xiang; Duan, Hai-bao; Zhao, Hai-rong; RSC Advances 13 (2023) 12703–12711; doi:10.1039/D3RA01130E

data_7246796
_publ_section_title
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 The proton conduction behavior of two 1D open-framework metal phosphates
 with similar crystal structures and different hydrogen bond networks
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              12703
_journal_page_last               12711
_journal_paper_doi               10.1039/D3RA01130E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C3 H13 N2 O8 P2 Zn'
_chemical_formula_weight         332.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc52pb7
_audit_creation_method           SHELXL
_audit_update_record
;
2000-10-24 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2677(5)
_cell_length_b                   13.3025(13)
_cell_length_c                   14.7833(14)
_cell_measurement_temperature    571(2)
_cell_volume                     1030.15(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4104
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_F_000             676
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.7829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          1291
_reflns_number_total             1463
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d3ra01130e2.cif
_cod_data_source_block           compoundI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.7829P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.7829P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1030.2(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7246796