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_4129210
_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         '0.5(Ag2 Bi1.04 Br14 Cs2 In0.96), C6 H20 N2'
_chemical_formula_sum            'C6 H20 Ag Bi0.52 Br7 Cs In0.48 N2'
_chemical_formula_weight         1084.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_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                 102.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.008(10)
_cell_length_b                   7.877(9)
_cell_length_c                   18.31(2)
_cell_measurement_reflns_used    474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.28
_cell_volume                     1127(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4216
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.868
_diffrn_reflns_theta_max         24.868
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    19.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             967
_refine_diff_density_max         3.264
_refine_diff_density_min         -4.436
_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1313
_refine_ls_shift/su_max          0.274
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+231.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             2092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09945_si_005.cif
_cod_data_source_block           p21m
_cod_database_code               4129210
_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. Shared sites
{Bi1, In1}
3. Restrained distances
 N0AA-C1 = C1-C2
 1.5 with sigma of 0.02
 C1-C2 = C2-C3
 1.5 with sigma of 0.02
 N2-C4
 1.5 with sigma of 0.02
 N2-C4 = C4-C5
 1.5 with sigma of 0.02
 C4-C5 = C5-C6
 1.5 with sigma of 0.02
 N0AA-C2
 2.457 with sigma of 0.04
 C1-C3
 2.457 with sigma of 0.04
 N2-C5
 2.298 with sigma of 0.04
 C4-C6
 2.457 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uiso(N0AA) = Uiso(C1) = Uiso(C2) = Uiso(C3)
Uiso(N0AA) = Uiso(N2) = Uiso(C4)
Uiso(N2) = Uiso(C4) = Uiso(C6)
Uiso(N2) = Uiso(C4) = Uiso(C5) = Uiso(C6)
Uanis(Bi1) = Uanis(In1)
5. Others
 Sof(In1)=0.5*(1-FVAR(2))
 Sof(Bi1)=0.5*FVAR(2)
 Fixed Sof: H(0.5) HA(0.5) HB(0.5) HC(0.5) HD(0.5) HE(0.5) HF(0.5) HG(0.5)
 HH(0.5) HI(0.5) H4A(0.5) H4B(0.5) H2C(0.5) H2B(0.5) H2A(0.5) H6A(0.5) H6C(0.5)
 H6B(0.5) H5B(0.5) H5A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(HC,HD), C1(HH,HI), C4(H4A,H4B), C5(H5B,H5A)
6.b Idealised Me refined as rotating group:
 N0AA(H,HA,HB), C3(HE,HF,HG), N2(H2C,H2B,H2A), C6(H6A,H6C,H6B)
;
_shelx_res_checksum              726
_shelx_hkl_checksum              88415
_olex2_submission_special_instructions 'No special instructions were received'