Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4 O 1,O 1′:O 3,O 3′}(μ2-4,4′-dipyridylamine-κ2 N 4:N 4′)cobalt(II)] dimethylformamide hemisolvate monohydrate]
Qin, Hui-Yu; Zhang, Bing-Guang; Sun, Qiao-Zhen; IUCrData 9 (2024) x240489–; doi:10.1107/S2414314624004899

data_1571777
_publ_section_title
;
 Poly[[{\m2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-\k4
 O 1,O 1&#x2032;:O 3,O 3&#x2032;}(\m2-4,4&#x2032;-dipyridylamine-\k2 N 4:N
 4&#x2032;)cobalt(II)] dimethylformamide hemisolvate monohydrate]
;
_journal_coeditor_code           WM4212
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240489
_journal_paper_doi               10.1107/S2414314624004899
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Co (C11 H9 N1 O5 S1) (C10 H9 N3)], 0.5C3 H7 N O, H2 O'
_chemical_formula_moiety         'C21 H18 Co1 N4 O5 S1, 0.5(C3 H7 N O), H2 O'
_chemical_formula_sum            'C22.5 H23.5 Co N4.5 O6.5 S'
_chemical_formula_weight         551.95
_chemical_name_systematic
;Poly[[{\m~2~-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^}(\m~2-~4,4'-dipyridylamine-\k^2^<i>N</i>^4^:<i>N</i>^4'^)cobalt(II)]
dimethylformamide hemisolvate monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.485(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2451(14)
_cell_length_b                   14.4734(17)
_cell_length_c                   15.232(2)
_cell_measurement_reflns_used    4852
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      26.309
_cell_measurement_theta_min      2.922
_cell_volume                     2410.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009), XP (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21131
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.479
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>(SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0742P)^2^+2.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3216
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571777
_shelx_hkl_checksum              63601
_shelx_res_checksum              67755