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_4129209
_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_formula_moiety         'Ag Bi Br8, 2(C6 H20 N2)'
_chemical_formula_sum            'C12 H40 Ag Bi Br8 N4'
_chemical_formula_weight         1196.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.045(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.503(7)
_cell_length_b                   7.964(2)
_cell_length_c                   8.384(2)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.43
_cell_volume                     1636.1(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5285
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_min         1.662
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.746
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_refine_diff_density_max         1.339
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+146.4895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1114
_reflns_number_total             1769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09945_si_003.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        1636.0(8)
_cod_database_code               4129209
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C4
 1.5 with sigma of 0.02
 N1-C1 = C1-C2
 1.5 with sigma of 0.02
 C1-C2 = C2-C3
 1.5 with sigma of 0.02
 N2-C4 = C4-C5
 1.5 with sigma of 0.02
 N1-C2
 2.861 with sigma of 0.04
 C1-C3
 2.861 with sigma of 0.04
 N2-C5
 2.457 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(N1) = Uiso(C1) = Uiso(C3)
Uiso(N1) = Uiso(C1) = Uiso(C2) = Uiso(C3)
Uiso(N2) = Uiso(C4) = Uiso(C5)
Uiso(N2) = Uiso(C4) = Uiso(C5) = Uiso(C6) = Uiso(C6) = Uiso(C6) = Uiso(C6) =
Uiso(C6)
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) H5A(0.5) H5B(0.5) H2A(0.5) H2B(0.5) H2C(0.5) H2D(0.5) H2E(0.5)
 H4A(0.5) H4B(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C), N2(H2C,H2D,H2E), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              85669
_shelx_hkl_checksum              62392
_olex2_submission_special_instructions 'No special instructions were received'