Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)(1,10-phenanthroline)cobalt(III) tetrafluoridoborate
Boyd, Peter D. W.; Rickard, Clifton E. F.; Acta Crystallographica Section E 64 (2008) m917–m918; doi:10.1107/S160053680801725X

data_2218852
_publ_section_title
;Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)(1,10-phenanthroline)cobalt(III)
 tetrafluoridoborate
;
_journal_coeditor_code           YA2076
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m917
_journal_page_last               m918
_journal_paper_doi               10.1107/S160053680801725X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C5 H10 N S2)2 (C12 H8 N2)] B F4'
_chemical_formula_moiety         'C22 H28 Co N4 S4 +, B F4 -'
_chemical_formula_sum            'C22 H28 B Co F4 N4 S4'
_chemical_formula_weight         622.46
_chemical_name_systematic
;
Bis(N,N-diethyldithiocarbamato)(1,10-phenanthroline)cobalt(III)
tetrafluoridoborate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.00640(10)
_cell_length_b                   16.3421(3)
_cell_length_c                   21.0927(3)
_cell_measurement_reflns_used    8163
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2749.24(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.025
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16341
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max_lt       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^)+(0.023P)^2^+3.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4410
_reflns_number_total             5982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-15
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218852
_cod_database_fobs_code          2218852