C74H81B2Cl6CoN12
McCleverty, Jon A.; Coles, Simon J.; Malik, K.M. Abdul; Hursthouse, Michael B.; Lamond, Steven J.; Crystal Structure Report Archive  (1994) 1035–; doi:

data_1519146
_publ_section_title
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 C74H81B2Cl6CoN12
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1035
_journal_year                    1994
_chemical_formula_moiety         'C72 H80 B2 Co N12, 2(C H Cl3)'
_chemical_formula_sum            'C74 H82 B2 Cl6 Co N12'
_chemical_formula_weight         1432.77
_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                96.18(3)
_cell_angle_beta                 96.190(10)
_cell_angle_gamma                113.35(2)
_cell_formula_units_Z            2
_cell_length_a                   13.114(2)
_cell_length_b                   13.235(3)
_cell_length_c                   22.9030(10)
_cell_measurement_temperature    120(2)
_cell_volume                     3578.7(12)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.692
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2479
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8669
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5113
_reflns_number_total             8666
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1035.cif
_cod_data_source_block           94src104
_cod_depositor_comments
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Citation :
McCleverty, Jon A. and Coles, Simon J. and Malik, K.M. Abdul and Hursthouse, 
Michael B. and Lamond, Steven J. (1994) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1035)

http://ecrystals.chem.soton.ac.uk/1035/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519146