Self-discriminating and counteranion-controlled self-assembly: Two heterochiral Cd(II) coordination polymers based on a racemic bis(pyridyl) ligand
Liu, Yong-Jie; Chen, Ya-Ting; Chen, Ming-Zhao; Mo, Xing-Jun; Huang, Chao; Chen, Dong-Mei; Zhu, Bi-Xue; Inorganica Chimica Acta 510 (2020) 119702–; doi:10.1016/j.ica.2020.119702

data_1564210
_publ_section_title
;
 Self-discriminating and counteranion-controlled self-assembly: Two
 heterochiral Cd(II) coordination polymers based on a racemic bis(pyridyl)
 ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119702
_journal_paper_doi               10.1016/j.ica.2020.119702
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C19 H15 Cd Cl2 N5 O'
_chemical_formula_sum            'C19 H15 Cd Cl2 N5 O'
_chemical_formula_weight         512.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.654(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8953(11)
_cell_length_b                   25.825(3)
_cell_length_c                   7.1174(8)
_cell_measurement_reflns_used    6296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.50
_cell_volume                     1928.4(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.941
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2970
_reflns_number_total             3785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex2.cif
_cod_data_source_block           q
_cod_database_code               1564210
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16(H16), C19(H19), C18(H18), C17(H17), C1(H1), C6(H6), C2(H2),
 C9(H9), C11(H11), C12(H12), C10(H10), C4(H4A), C3(H3)
;
_shelx_res_checksum              84154
_shelx_hkl_checksum              90504