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_1564209
_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 I2 N5 O'
_chemical_formula_sum            'C19 H15 Cd I2 N5 O'
_chemical_formula_weight         695.56
_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                 86.983(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.269(3)
_cell_length_b                   13.073(5)
_cell_length_c                   20.454(7)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.47
_cell_volume                     2208.0(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1046
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.850
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+15.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2154
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex1.cif
_cod_data_source_block           hc
_cod_database_code               1564209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C14-N4
 1.2 with sigma of 0.02
 N4-C14
 1.5 with sigma of 0.01
 C15-C19 \\sim C15-C16 \\sim C15-C14
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Ternary CH refined with riding coordinates:
 C14(H14)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5), C19(H19), C6(H6), C18(H18), C16(H16), C17(H17), C12(H12),
 C4(H4A), C9(H9), C3(H3), C11(H11), C10(H10), C2(H2)
;
_shelx_res_checksum              35922
_shelx_hkl_checksum              94554