Complex of cobalt(II) bromide with hexamethylphosphoric triamide
Suzuki, Honoh; Yuriko, Abe; Ishiguro, Shin-ichi; Acta Crystallographica Section C 57 (2001) 721–722; doi:10.1107/S0108270101005960

data_2012056
_publ_section_title
;
 Complex of cobalt(II) bromide with hexamethylphosphoric triamide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              721
_journal_page_last               722
_journal_paper_doi               10.1107/S0108270101005960
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[CoBr2 (C6 H18 N3 OP)2 ]'
_chemical_formula_moiety         'C12 H36 Br2 Co N6 O2 P2'
_chemical_formula_sum            'C12 H36 Br2 Co N6 O2 P2'
_chemical_formula_weight         577.16
_chemical_name_systematic
;
dibromobis(hexamethylphosphoric triamide)cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.996(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.525(7)
_cell_length_b                   8.2344(8)
_cell_length_c                   15.841(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     2418.2(12)
_computing_cell_refinement       'AFC-5S Diffractometer Control Software'
_computing_data_collection       'AFC-5S Diffractometer Control Software'
_computing_data_reduction        'AFC-5S Diffractometer Control Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1153
_diffrn_reflns_av_sigmaI/netI    .0945
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5914
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.164
_exptl_absorpt_correction_T_max  .435
_exptl_absorpt_correction_T_min  .434
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          .1066
_refine_ls_R_factor_gt           .0553
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.0907P)^2^ + 4.3903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2121
_reflns_number_gt                2027
_reflns_number_total             2921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1472.cif
_cod_data_source_block           I
_cod_original_cell_volume        2418.2(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012056
_cod_database_fobs_code          2012056