Heterobimetallic Dinitrogen Complexes That Contain the {[N3N]Mo-NN}- Ligand
Myra B. O'Donoghue; William M. Davis; Richard R. Schrock; William M. Reiff; Inorganic Chemistry 38 (1999) 243–252; doi:10.1021/ic9811188

data_4321750
_publ_section_title
;
 Heterobimetallic Dinitrogen Complexes That Contain the {[N3N]Mo-NN}-
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              243
_journal_page_last               252
_journal_paper_doi               10.1021/ic9811188
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C32 H88 Cl2 Mo2 N12 O0.5 Si6 Zr'
_chemical_formula_weight         1171.68
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4150(3)
_cell_length_b                   18.5686(4)
_cell_length_c                   19.8964(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5967.5(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.1174
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23769
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             2440
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00075(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_obs          0.0559
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+15.4353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1835
_refine_ls_wR_factor_obs         0.1322
_reflns_number_observed          5760
_reflns_number_total             8552
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9811188_2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+15.4353P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+15.4353P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H88 Cl2 Mo2 N12 O0.50 Si6 Zr'
_cod_database_code               4321750