Crystallographic coincidence of two bridging species in a dinuclear Co^III^ ethynylbenzene complex
Hoffert, Wesley A.; Shores, Matthew P.; Acta Crystallographica Section E 67 (2011) m853–m854; doi:10.1107/S1600536811019969

data_2230834
_publ_section_title
;
 Crystallographic coincidence of two bridging species in a dinuclear
 Co^III^ ethynylbenzene complex
;
_journal_coeditor_code           QM2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m853
_journal_page_last               m854
_journal_paper_doi               10.1107/S1600536811019969
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
;
[Co2 (C12 H4) Cl2 (C10 H24 N4)2]0.88 [Co2 (C10 H3 Br) Cl2 (C10 H24 N4)2]0.12,
(C24 H20 B)2, 4C3 H6 O
;
_chemical_formula_moiety
'C31.75 H51.88 Br0.12 Cl2 Co2 N8 2+, 2(C24 H20 B -), 4(C3 H6 O)'
_chemical_formula_sum            'C91.75 H115.88 B2 Br0.12 Cl2 Co2 N8 O4'
_chemical_formula_weight         1614.61
_chemical_name_systematic
;
<i>trans</i>,<i>trans</i>-[\m-(<i>m</i>-phenylene)bis(ethyne-1,2-
diyl)]bis[chlorido(1,4,8,11-tetraazacyclotetradecane)cobalt(III)]--
<i>trans</i>,<i>trans</i>-[\m-(5-bromo-<i>m</i>-phenylene)bis(ethyne-1,2-
diyl)]bis[chlorido(1,4,8,11-tetraazacyclotetradecane)cobalt(III)]--
tetraphenylborate--acetone (0.88/0.12/2/4)
;
_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                92.6090(10)
_cell_angle_beta                 96.8640(10)
_cell_angle_gamma                104.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1434(4)
_cell_length_b                   17.1412(7)
_cell_length_c                   25.5250(11)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      2.14
_cell_volume                     4256.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40567
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1711.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         25801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.6289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                20379
_reflns_number_total             25801
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2008.cif
_cod_data_source_block           I
_cod_database_code               2230834
_cod_database_fobs_code          2230834