Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κ<i>O</i>)cobalt(II)
Rais, Eduard; Flörke, Ulrich; Wilhelm, René; Acta Crystallographica Section E 71 (2015) m160–m161; doi:10.1107/S2056989015014577

data_2240984
_publ_section_title
;
 Crystal structure of
 dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-\k<i>O</i>)cobalt(II)
;
_journal_coeditor_code           BG2562
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S2056989015014577
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co Br2 (C18 H20 N2 O1)2]'
_chemical_formula_moiety         'C36 H40 Br2 Co N4 O2'
_chemical_formula_sum            'C36 H40 Br2 Co N4 O2'
_chemical_formula_weight         779.47
_chemical_name_systematic
;
Bibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-\k<i>O</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.687(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.182(7)
_cell_length_b                   10.744(3)
_cell_length_c                   40.003(11)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      3.03
_cell_volume                     10382(5)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and local programs
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            47347
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.933
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4968
_reflns_number_total             12393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2562sup1.cf
_cod_data_source_block           I
_cod_database_code               2240984
_shelx_estimated_absorpt_t_min   0.348
_shelx_estimated_absorpt_t_max   0.745
_shelx_hkl_checksum              924
_shelx_res_checksum              89303
_shelxl_version_number           .2013
_cod_database_fobs_code 2240984