Bis(3,5-dimethylpyrazole-<i>N</i>^2^)bis(thiocyanato-<i>N</i>)cobalt(II) monohydrate
Xiao-Feng Chen; Shu-Hua Liu; Xiao-Zeng You; Hoong-Kun Fun; Kandasamy Chinnakali; Ibrahim Abdul Razak; Acta Crystallographica Section C 55 (1999) 22–24; doi:10.1107/S0108270198010142

data_2008080
_publ_section_title
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 Bis(3,5-dimethylpyrazole-<i>N</i>^2^)bis(thiocyanato-<i>N</i>)cobalt(II)
 monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              22
_journal_page_last               24
_journal_paper_doi               10.1107/S0108270198010142
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co (N C S)2 (C5 H8 N2)2] , H2 O'
_chemical_formula_sum            'C12 H18 Co N6 O S2'
_chemical_formula_weight         385.37
_chemical_name_systematic
;
Bis(3,5-dimethylpyrazole-N^2^)bis(thiocyanato-N)cobalt(II) monohydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0204(3)
_cell_length_b                   27.1881(11)
_cell_length_c                   8.9420(4)
_cell_measurement_reflns_used    5695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      1.37
_cell_volume                     1871.21(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12132
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.0021(13)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.264
_refine_ls_goodness_of_fit_obs   1.304
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.304
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0309P)^2^+2.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.135
_refine_ls_wR_factor_obs         0.132
_reflns_number_observed          3901
_reflns_number_total             4286
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1228.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0309P)^2^+2.2531P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0309P)^2^+2.2531P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008080