Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
Lai, Yu-Ying; Bornand, Marc; Chen, Peter; Organometallics 31 (2012) 7558–; doi:10.1021/om300852s

data_4079573
_publ_section_title
;
 Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7558
_journal_paper_doi               10.1021/om300852s
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'Chen laboratory'
_chemical_formula_moiety         'C68 H58 B F24 N2 Nb O3 '
_chemical_formula_sum            'C68 H58 B F24 N2 Nb O3'
_chemical_formula_weight         1510.892
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                81.6621(7)
_cell_angle_beta                 84.7026(7)
_cell_angle_gamma                71.3669(8)
_cell_formula_units_Z            2
_cell_length_a                   13.2231(2)
_cell_length_b                   17.5266(3)
_cell_length_c                   17.9374(3)
_cell_measurement_reflns_used    36608
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     3892.87(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.07670
_diffrn_orient_matrix_UB_12      -0.00239
_diffrn_orient_matrix_UB_13      -0.02229
_diffrn_orient_matrix_UB_21      0.00544
_diffrn_orient_matrix_UB_22      -0.03057
_diffrn_orient_matrix_UB_23      0.05212
_diffrn_orient_matrix_UB_31      -0.00530
_diffrn_orient_matrix_UB_32      0.05139
_diffrn_orient_matrix_UB_33      0.02266
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51953
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1700.0
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         17725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                14074
_reflns_number_total             17725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300852s_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C68 H58 B F24 N2 Nb O3 '
_cod_database_code               4079573