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_7248826
_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_formula_moiety         'C7 H13 Cl N, Cd Cl3'
_chemical_formula_sum            'C7 H13 Cd Cl4 N'
_chemical_formula_weight         365.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_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                 107.239(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1351(3)
_cell_length_b                   24.6782(7)
_cell_length_c                   7.2386(3)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4740
_cell_measurement_theta_min      3.5740
_cell_volume                     1217.32(8)
_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 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.610
_diffrn_reflns_theta_min         3.582
_exptl_absorpt_coefficient_mu    22.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24091
_exptl_absorpt_correction_type   multi-scan
_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    1.994
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.508
_refine_diff_density_min         -3.228
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1812P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1858
_reflns_number_total             2512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00504j2.cif
_cod_data_source_block           Rac-1
_cod_depositor_comments
'Adding full bibliography for 7248826--7248829.cif.'
_cod_database_code               7248826
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.216
_shelx_estimated_absorpt_t_min   0.032
_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.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B)
;
_olex2_submission_special_instructions 'No special instructions were received'