Homochiral hybrid hexagonal antiperovskite crystals [R- and S-3-chloroquinuclidinium]3(CdCl3)(CdCl4)
Xu, Zhe-Kun; Zhang, Jia-Mei; Wang, Zhong-Xia; CrystEngComm 26 (2024) 3874–3879; doi:10.1039/D4CE00504J

data_7248827
_publ_section_title
;
 Homochiral hybrid hexagonal antiperovskite crystals [R- and
 S-3-chloroquinuclidinium]3(CdCl3)(CdCl4)
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3874
_journal_page_last               3879
_journal_paper_doi               10.1039/D4CE00504J
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         '3(C7 H13 Cl N), Cd1 Cl4, Cd1 Cl3'
_chemical_formula_sum            'C21 H39 Cd2 Cl10 N3'
_chemical_formula_weight         912.85
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.71020(10)
_cell_length_b                   16.71020(10)
_cell_length_c                   6.81010(10)
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9840
_cell_measurement_theta_min      3.0440
_cell_volume                     1646.82(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2053
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4639
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.170
_diffrn_reflns_theta_min         3.054
_exptl_absorpt_coefficient_mu    17.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.474
_refine_diff_density_min         -4.447
_refine_diff_density_rms         0.484
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.243
_reflns_Friedel_fraction_full    0.305
_reflns_Friedel_fraction_max     0.277
_reflns_number_gt                1393
_reflns_number_total             1498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00504j2.cif
_cod_data_source_block           S-1
_cod_depositor_comments
'Adding full bibliography for 7248826--7248829.cif.'
_cod_database_code               7248827
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.267
_shelx_estimated_absorpt_t_min   0.040
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C7, C6, H6A, H6B, C3, H3A, H3B, N1, C5, C4, H7, C2, C1, H1, H5A, H5B, Cl4, H4,
  H2A, H2B, H1A, H1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'