Molecular Design for Tailoring a Single-Source Precursor for Bismuth Ferrite.
Bendt, Georg; Schiwon, Rafael; Salamon, Soma; Landers, Joachim; Hagemann, Ulrich; Limberg, Christian; Wende, Heiko; Schulz, Stephan; Inorganic chemistry 55 (2016) 7542–7549; doi:10.1021/acs.inorgchem.6b00951

data_4348079
_publ_section_title
;
 Molecular Design for Tailoring a Single-Source Precursor for Bismuth
 Ferrite.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7542
_journal_page_last               7549
_journal_paper_doi               10.1021/acs.inorgchem.6b00951
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C17 H23 Bi Fe O6'
_chemical_formula_sum            'C17 H23 Bi Fe O6'
_chemical_formula_weight         588.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3462(7)
_cell_length_b                   12.8993(8)
_cell_length_c                   14.8176(9)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.531
_cell_volume                     1968.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    9.691
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+2.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5197
_reflns_number_total             6291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00951_si_002.cif
_cod_data_source_block           mo_n15_RS460_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348079
_shelx_estimated_absorpt_t_min   0.290
_shelx_estimated_absorpt_t_max   0.760
_shelxl_version_number           2013-4
_shelx_res_checksum              20462
_shelx_hkl_checksum              55899