Poly[[[diisothiocyanatocobalt(II)]-bis[μ-4-<i>tert</i>-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]] dimethylformamide disolvate dihydrate]
Chu, Zhao-lian; Acta Crystallographica Section E 65 (2009) m288–; doi:10.1107/S1600536809005121

data_2221044
_publ_section_title
;Poly[[[diisothiocyanatocobalt(II)]-bis[\m-4-<i>tert</i>-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]]
 dimethylformamide disolvate dihydrate]
;
_journal_coeditor_code           CV2519
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m288
_journal_paper_doi               10.1107/S1600536809005121
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (N C S)2 (C16 H20 N6 O1)2], 2C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C34 H40 Co N14 O2 S2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C40 H58 Co N16 O6 S2'
_chemical_formula_weight         982.07
_chemical_name_systematic
;
Poly[[[diisothiocyanatocobalt(II)]-bis[\m-4-<i>tert</i>-butyl-
2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]] dimethylformamide disolvate
dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.992(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.561(4)
_cell_length_b                   20.660(6)
_cell_length_c                   10.571(3)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.15
_cell_volume                     2525.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2902
_reflns_number_total             4950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2519.cif
_cod_data_source_block           I
_cod_original_cell_volume        2525.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221044
_cod_database_fobs_code          2221044