Two <i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds
Guo, Yue-Xin; Ma, Hong-Cui; Bo, Ren; Zhao, Ning; Zhao, Li-Gang; Li, Jin-Peng; Hou, Hong-Wei; Acta Crystallographica Section E 74 (2018) 1049–1053; doi:10.1107/S2056989018007351

data_2242553
_publ_section_title
;
 Two <i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide
 coordination compounds
;
_journal_coeditor_code           CQ2024
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1049
_journal_page_last               1053
_journal_paper_doi               10.1107/S2056989018007351
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C17 H13 N5 O2)2 (H2 O)4] S O4, 4H2 O'
_chemical_formula_moiety         'C34 H34 Cd N10 O8, O4 S, 4(H2 O)'
_chemical_formula_sum            'C34 H42 Cd N10 O16 S'
_chemical_formula_weight         991.23
_chemical_name_systematic
;
Tetraaquabis[<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-\
dicarboxamide]cadmium(II) sulfate tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.706(3)
_cell_length_b                   10.157(2)
_cell_length_c                   27.293(6)
_cell_measurement_reflns_used    5365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5145
_cell_measurement_theta_min      2.9980
_cell_volume                     4020.6(15)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/7</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22754
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2006)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0648P)^2^+3.9753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                4261
_reflns_number_total             4592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2024sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        4020.6(14)
_cod_database_code               2242553
_cod_database_fobs_code          2242553
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              96706
_shelx_res_checksum              2359