Chemical and Structural Diversity of Hybrid Layered Double Perovskite Halides.
Mao, Lingling; Teicher, Samuel M. L.; Stoumpos, Constantinos C.; Kennard, Rhys M.; DeCrescent, Ryan A.; Wu, Guang; Schuller, Jon A.; Chabinyc, Michael L.; Cheetham, Anthony K.; Seshadri, Ram; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b09945

data_4129206
_publ_section_title
;
 Chemical and Structural Diversity of Hybrid Layered Double Perovskite
 Halides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09945
_journal_year                    2019
_chemical_compound_source        'Precipitation from HBr solution'
_chemical_formula_moiety         (CH3(CH2)7NH3)4AgBiBr8
_chemical_formula_sum            'C32 H80 Ag Bi Br8 N4'
_chemical_formula_weight         1477.1
_chemical_name_common            OCA4AgBiBr8
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.2024(7)
_cell_length_b                   8.1797(6)
_cell_length_c                   21.1217(18)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.49
_cell_volume                     1390.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond3
_computing_publication_material  VESTA
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40227
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.7644
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.073
_refine_diff_density_max         2.93
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.54
_refine_ls_goodness_of_fit_ref   4.65
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    176
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.0496
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2714
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                1869
_reflns_number_total             2702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b09945_si_006.cif
_cod_data_source_block           OCA4AgBiBr8
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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_formula_sum        'C32 H80 Ag1 Bi1 Br8 N4'
_cod_database_code               4129206