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_4326055
_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            'C75 H89 B Cl2 Co2 N12 O5'
_chemical_formula_weight         1438.15
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                98.6178(6)
_cell_angle_beta                 95.1664(6)
_cell_angle_gamma                105.5654(6)
_cell_formula_units_Z            2
_cell_length_a                   12.5951(6)
_cell_length_b                   14.1855(7)
_cell_length_c                   21.3797(11)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.57
_cell_volume                     3604.0(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      148(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41320
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         16092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0716P)^2^+3.8460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                13339
_reflns_number_total             16092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200881t_si_002_2.cif
_cod_data_source_block           asb119
_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 
;
_cod_database_code               4326055