New insight on bismuth cuprates with incommensurate modulated structures
Mironov, Andrei V.; Petříček, Vaclav; Khasanova, Nellie R.; Antipov, Evgeny V.; Acta Crystallographica Section B 72 (2016) 395–403; doi:10.1107/S2052520616005643

data_2107628
_publ_section_title
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 New insight on bismuth cuprates with incommensurate modulated structures
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_journal_coeditor_code           BP5088
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              395
_journal_page_last               403
_journal_paper_doi               10.1107/S2052520616005643
_journal_volume                  72
_journal_year                    2016
_chemical_formula_structural     'Bi2.27 Sr1.73 Cu1 O6.18'
_chemical_formula_sum            'Bi2.27 Cu O6.18 Sr1.73'
_chemical_formula_weight         788.5
_chemical_name_common            'bismuth strontium copper oxide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_space_group_ssg_name            A2/a(\a0\g)00
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3869(5)
_cell_length_b                   5.3874(4)
_cell_length_c                   24.579(3)
_cell_modulation_dimension       1
_cell_volume                     713.32(12)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_exptl_absorpt_coefficient_mu    71.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.3403
_exptl_crystal_F_000             1331
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.0045
_refine_diff_density_max         7.01
_refine_diff_density_min         -7.82
_refine_ls_extinction_coef       0
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.78
_refine_ls_goodness_of_fit_ref   3.78
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4194
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000025F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                4194
_reflns_number_total             7115
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5088sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_original_formula_sum        'Bi2.27 Cu1 O6.18 Sr1.73'
_cod_database_code               2107628
_cod_database_fobs_code 2107628