Transition Metal Chlorides Are Lewis Acids toward Terminal Chloride Attached to Late Transition Metals.
Hui, Alice K.; Cook, Brian J.; Mindiola, Daniel J.; Caulton, Kenneth G.; Inorganic chemistry 53 (2014) 3307–; doi:10.1021/ic402107z

data_4337997
_publ_section_title
;
 Transition Metal Chlorides Are Lewis Acids toward Terminal Chloride
 Attached to Late Transition Metals.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3307
_journal_paper_doi               10.1021/ic402107z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C39 H52 Cl8 Co3 N10'
_chemical_formula_weight         1121.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2254(7)
_cell_length_b                   16.5881(7)
_cell_length_c                   20.7891(8)
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.46
_cell_volume                     5473.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19594
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'R. Blessinger 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0859P)^2^+9.0095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3966
_reflns_number_total             4841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402107z_si_003.cif
_cod_data_source_block           13002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337997--4337998.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4337997