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_4129208
_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)2NH3)4AgInBr8
_chemical_formula_sum            'C12 H40 Ag Br8 In N4'
_chemical_formula_weight         1102.4
_chemical_name_common            PA4AgInBr8
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.5633(13)
_cell_length_b                   7.7838(4)
_cell_length_c                   8.2501(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.47
_cell_volume                     1577.38(14)
_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 1
_diffrn_measured_fraction_theta_max 1
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41147
_diffrn_reflns_theta_full        31.75
_diffrn_reflns_theta_max         31.74
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    11.491
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_description       'Rectangular Plate'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.051
_refine_diff_density_max         3.06
_refine_diff_density_min         -1.30
_refine_ls_abs_structure_details
'  2484 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.30
_refine_ls_goodness_of_fit_ref   3.75
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    100
_refine_ls_number_parameters     54
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0367
_refine_ls_shift/su_mean         0.0046
_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          0.1457
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2135
_reflns_number_total             2845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b09945_si_002.cif
_cod_data_source_block           PA4AgInBr8
_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        'C12 H40 Ag1 Br8 In1 N4'
_cod_database_code               4129208