A nonlinear optical cadmium(ii)-based metal‒organic framework with chiral helical chains derived from an achiral bent dicarboxylate ligand
Hsu, Kai-Ting; Thanasekaran, Pounraj; Hsu, Ting-Wei; Su, Cing-Huei; Chang, Bor-Chen; Liu, Yen-Hsiang; Hung, Chen-Hsiung; Lu, Kuang-Lieh; CrystEngComm 23 (2021) 824–830; doi:10.1039/D0CE01517B

data_7241741
_publ_section_title
;
 A nonlinear optical cadmium(ii)-based metal--organic framework with
 chiral helical chains derived from an achiral bent dicarboxylate ligand
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              824
_journal_page_last               830
_journal_paper_doi               10.1039/D0CE01517B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C72 H52 Cd4 O22 S4'
_chemical_formula_sum            'C72 H52 Cd4 O22 S4'
_chemical_formula_weight         1846.98
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.903(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.3290(9)
_cell_length_b                   5.8217(4)
_cell_length_c                   18.5725(12)
_cell_measurement_reflns_used    6594
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.023
_cell_measurement_theta_min      2.198
_cell_volume                     1545.71(18)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22327
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+1.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4547
_reflns_number_total             5383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01517b2.cif
_cod_data_source_block           d20632
_cod_depositor_comments          'Adding full bibliography for 7241741.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241741