<i>mer</i>-Bis(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazole-4-carbaldehyde 4,4-dimethylthiosemicarbazonato-κ^3^<i>S</i>,<i>N</i>,<i>O</i>)cobalt(III) tetrafluoroborate
Valdés Martínez, Jesús; Hernández-Ortega, Simón; West, Douglas X.; El-Sawaf, Ayman K.; El-Bahanasawy, Ramadan M.; El-Saied, Fathy A.; Acta Crystallographica Section E 61 (2005) m1593–m1594; doi:10.1107/S1600536805022488

data_2206471
_publ_section_title
;<i>mer</i>-Bis(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazole-4-carbaldehyde
 4,4-dimethylthiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>,<i>O</i>)cobalt(III)
 tetrafluoroborate
;
_journal_coeditor_code           IS6103
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1593
_journal_page_last               m1594
_journal_paper_doi               10.1107/S1600536805022488
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C15 H18 N5 O S)2] B F4'
_chemical_formula_moiety         'C30 H36 Co N10 O2 S2 +, B F4 -'
_chemical_formula_sum            'C30 H36 B Co F4 N10 O2 S2'
_chemical_formula_weight         778.55
_chemical_name_systematic
;
mer-Bis(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-4-carbaldehyde
4,4-dimethylthiosemicarbazonato-\k^3^S,N,O)cobalt(III) tetrafluoroborate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.173(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1182(10)
_cell_length_b                   14.0027(9)
_cell_length_c                   17.3551(12)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.44
_cell_volume                     3510.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX AXS CCD area-detector'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                4433
_reflns_number_total             6188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6103.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206471
_cod_database_fobs_code          2206471