Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>S</i>)cobalt(II)
Pandey, Deepanjali; Narvi, Shahid S.; Chaudhuri, Siddhartha; Acta Crystallographica Section E 70 (2014) m236–; doi:10.1107/S1600536814011453

data_2239612
_publ_section_title
;
 Diaquabis(nicotinamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>S</i>)cobalt(II)
;
_journal_coeditor_code           XU5790
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m236
_journal_paper_doi               10.1107/S1600536814011453
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (N C S)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H16 Co N6 O4 S2'
_chemical_formula_sum            'C14 H16 Co N6 O4 S2'
_chemical_formula_weight         455.38
_chemical_name_systematic
;
Diaquabis(nicotinamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>S</i>)cobalt(II)
;
_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           SHELXL-97
_cell_angle_alpha                73.347(4)
_cell_angle_beta                 70.067(4)
_cell_angle_gamma                66.559(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5475(19)
_cell_length_b                   8.054(2)
_cell_length_c                   8.932(2)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.5
_cell_volume                     461.07(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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       'phi and omega 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2450
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0582P)^2^+0.1481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1469
_reflns_number_total             1626
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5790sup1.cf
_cod_data_source_block           I
_cod_database_code               2239612
_cod_database_fobs_code          2239612