4-(Dimethylamino)pyridinium tribromido{3-[bromo/hydro(0.9/0.1)]-4-(dimethylamino)pyridine-κ<i>N</i>^1^}cobaltate(II)
Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m958–m959; doi:10.1107/S1600536809027913

data_2222751
_publ_section_title
;4-(Dimethylamino)pyridinium
 tribromido{3-[bromo/hydro(0.9/0.1)]-4-(dimethylamino)pyridine-\k<i>N</i>^1^}cobaltate(II)
;
_journal_coeditor_code           HY2210
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m958
_journal_page_last               m959
_journal_paper_doi               10.1107/S1600536809027913
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H11 N2) [Co Br3 (C7 H9.1 Br0.9 N2)]'
_chemical_formula_moiety         'C7 H11 N2 +, C7 H9.10 Br3.90 Co N2 -'
_chemical_formula_sum            'C14 H20.1 Br3.9 Co N4'
_chemical_formula_weight         615.02
_chemical_name_systematic
;
4-(Dimethylamino)pyridinium tribromido{3-[bromo/hydro(0.9/0.1)]-4-
(dimethylamino)pyridine-\k<i>N</i>^1^}cobaltate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.028(2)
_cell_angle_beta                 98.9270(10)
_cell_angle_gamma                106.933(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3768(2)
_cell_length_b                   10.2622(2)
_cell_length_c                   12.4691(3)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     989.57(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7974
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    8.744
_exptl_absorpt_correction_T_max  0.4751
_exptl_absorpt_correction_T_min  0.1277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             591.2
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3019
_reflns_number_total             4451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2210.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_formula_sum        'C14 H20.10 Br3.90 Co N4'
_cod_database_code               2222751
_cod_database_fobs_code          2222751