Magnetic investigations of a two-dimensional coordination polymer with a three-dimensional supramolecular framework: poly[[bis[μ~2~-1,4-bis(1,2,4-triazol-1-yl)butane]bis(thiocyanato-κ<i>N</i>)cobalt(II)] dihydrate]
Tao, Jian-Qing; Mao, Dan; Wang, Jun; Acta Crystallographica Section C 69 (2013) 597–600; doi:10.1107/S0108270113011153

data_2019013
_publ_section_title
;
 Magnetic investigations of a two-dimensional coordination polymer with a
 three-dimensional supramolecular framework:
 poly[[bis[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane]bis(thiocyanato-\k<i>N</i>)cobalt(II)]
 dihydrate]
;
_journal_coeditor_code           WQ3033
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270113011153
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (N C S)2 (C8 H12 N6)2] , 2H2 O'
_chemical_formula_moiety         'C18 H24 Co N14 S2, 2(H2 O)'
_chemical_formula_sum            'C18 H28 Co N14 O2 S2'
_chemical_formula_weight         595.61
_chemical_name_systematic
'Poly[[bis[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane]bis(thiocyanato-\k<i>N</i>)cobalt(II)] dihydrate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                113.988(2)
_cell_angle_beta                 91.893(3)
_cell_angle_gamma                94.895(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7131(11)
_cell_length_b                   9.2600(13)
_cell_length_c                   10.2716(15)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.18
_cell_volume                     665.97(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3422
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2197
_reflns_number_total             2440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3033.cif
_cod_data_source_block           I
_cod_database_code               2019013
_cod_database_fobs_code          2019013