Structural Diversity in Metal Complexes with a Dinucleating Ligand Containing Carboxyamidopyridyl Groups
Gary K.-Y. Ng; Joseph W. Ziller; A. S. Borovik; Inorganic Chemistry 50 (2011) 7922–7924; doi:10.1021/ic200881t

data_4326057
_publ_section_title
;
 Structural Diversity in Metal Complexes with a Dinucleating Ligand
 Containing Carboxyamidopyridyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7922
_journal_page_last               7924
_journal_paper_doi               10.1021/ic200881t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C52 H69 Cl4 Co2 F3 N12 O8 S'
_chemical_formula_weight         1338.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8767(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1790(4)
_cell_length_b                   30.5726(9)
_cell_length_c                   14.9417(4)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.32
_cell_volume                     5963.5(3)
_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      88(2)
_diffrn_measured_fraction_theta_full 1.000
_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
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68267
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13150
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          1.200
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+10.7478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                9829
_reflns_number_total             13150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200881t_si_002_4.cif
_cod_data_source_block           asb175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4326057