Dichlorido[(4<i>E</i>,11<i>E</i>)-5,7,12,14-tetrabenzyl-7,14-dimethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene]cobalt(III) perchlorate
Roy, Tapashi G.; Hazari, Saroj K. S.; Barua, Kanak K.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m1722–m1723; doi:10.1107/S1600536811046484

data_2232906
_publ_section_title
;
 Dichlorido[(4<i>E</i>,11<i>E</i>)-5,7,12,14-tetrabenzyl-7,14-dimethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene]cobalt(III)
 perchlorate
;
_journal_coeditor_code           PV2479
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1722
_journal_page_last               m1723
_journal_paper_doi               10.1107/S1600536811046484
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Cl2 (C40 H48 N4)] Cl O4'
_chemical_formula_moiety         'C40 H48 Cl2 Co N4 +, Cl O4 -'
_chemical_formula_sum            'C40 H48 Cl3 Co N4 O4'
_chemical_formula_weight         814.10
_chemical_name_systematic
;
Dichlorido[(4<i>E</i>,11<i>E</i>)-5,7,12,14-tetrabenzyl-7,14-dimethyl-
1,4,8,11-tetraazacyclotetradeca-4,11-diene]cobalt(III) perchlorate
;
_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
_cell_angle_alpha                73.66(3)
_cell_angle_beta                 70.06(3)
_cell_angle_gamma                68.65(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8111(7)
_cell_length_b                   13.835(2)
_cell_length_c                   14.868(3)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.2
_cell_volume                     1915.4(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) & DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'<i>PATTY</i> in DIRDIF92 (Beurskens <i>et al.</i>, 1992)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+2.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                6940
_reflns_number_total             7470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2479.cif
_cod_data_source_block           I
_cod_original_cell_volume        1915.6(5)
_cod_database_code               2232906
_cod_database_fobs_code          2232906