<i>trans</i>-Chlorobis(diphenylglyoximato)(tri-<i>n</i>-butylphosphine)cobalt(III)
Barton, Richard J.; Major, Quinn; Mihichuk, Lynn M.; Robertson, Beverly E.; Seip, Candace; Acta Crystallographica Section C 53 (1997) 568–570; doi:10.1107/S010827019601565X

data_2006104
_publ_contact_author
;
L. M. Mihichuk
University of Regina
Department of Chemistry
Regina, Sask.
Canada  S4S 0A2
;
_publ_section_title
<i>trans</i>-Chlorobis(diphenylglyoximato)(tri-<i>n</i>-butylphosphine)cobalt(III)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              568
_journal_page_last               570
_journal_paper_doi               10.1107/S010827019601565X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical
'C 39.8(2) H 49(2) Cl ? Co ? N 4.1(2) O ? P ?'
_chemical_formula_iupac          '[Co Cl (C12 H27 P) (C14 H11 N2 O2)2]'
_chemical_formula_sum            'C40 H49 Cl Co N4 O4 P'
_chemical_formula_weight         775.22
_chemical_name_common            chloro(tri-n-butylphosphine)cobaloxime
_chemical_name_systematic
' trans-chlorobis(diphenylglyoximato)(tri-n-butylphosphine)cobalt(III)'
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 97.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0300(10)
_cell_length_b                   19.854(2)
_cell_length_c                   17.091(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     4049.8(7)
_computing_cell_refinement       'NRCC Diffractometer Control System'
_computing_data_collection
'NRCC Diffractometer Control System (Gabe, Larson, Lee & Wang, 1979)'
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in Xtal3.2'
_computing_publication_material  Xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  Xtal3.2_CRYLSQ_REGWT
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Picker_FACS-1
_diffrn_measurement_method       \q/2\q_scan
_diffrn_radiation_monochromator  perpendicular_mounted_graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.713543
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_av_sigmaI/netI    .02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9308
_diffrn_reflns_reduction_process Lp_corrections_were_applied
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type
Gaussian_integration_(Xtal3.2;_Hall,_Flack_&_Stewart,_1992)
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .716
_refine_diff_density_min         -.466
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.322
_refine_ls_goodness_of_fit_obs   1.352
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .101
_refine_ls_R_factor_obs          .085
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          8367
_reflns_number_total             9301
_reflns_observed_criterion       refl_observed_if_Inet_>_0.0
_cod_data_source_file            fg1214.cif
_cod_data_source_block           CBPGYT
_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 
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006104
_cod_database_fobs_code          2006104