A new Cd^II^ coordination polymer with a self-penetrating architecture induced by the molecular conformation of a rigid bithiophene ligand
Ji, Ning-Ning; Shi, Zhi-Qiang; Hu, Hai-Liang; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001006

data_2020948
_publ_section_title
;
 A new Cd^II^ coordination polymer with a self-penetrating architecture
 induced by the molecular conformation of a rigid bithiophene ligand
;
_journal_coeditor_code           LF3063
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001006
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd5 (C14 H14 O5)4 (N O3)2 (C18 H12 N2 S2)5 (H2 O)2], 2C3 H7 N O'
_chemical_formula_moiety         'C146 H96 Cd5 N12 O28 S10, 2(C3 H7 N O)'
_chemical_formula_sum            'C152 H110 Cd5 N14 O30 S10'
_chemical_formula_weight         3495.28
_chemical_name_systematic
Poly[diaquapentakis[\m-5,5'-bis(pyridin-4-yl)-2,2'-bithiophene-\k^2^<i>N</i>:<i>N</i>']bis(nitrato-\k^2^<i>O</i>,<i>O</i>')tetrakis(\m~3~-4,4'-oxydibenzoato)-\k^10^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''';\k^6^<i>O</i>:<i>O</i>':<i>O</i>''-pentacadmium(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                68.318(4)
_cell_angle_beta                 70.484(3)
_cell_angle_gamma                75.994(3)
_cell_formula_units_Z            1
_cell_length_a                   14.444(4)
_cell_length_b                   17.342(4)
_cell_length_c                   19.351(5)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.29
_cell_volume                     4206.4(19)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25017
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.177
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0437
_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^)+(0.04P)^2^+0.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                10500
_reflns_number_total             16444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3063sup1.cif
_cod_data_source_block           I
_cod_database_code               2020948
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              12032
_shelx_res_checksum              15494
_shelx_fab_checksum              95740
_cod_database_fobs_code 2020948