Serendipitous syntheses and structures of [Cp2Nb(H){(SiMe2)2(µ-NR)}]
Nikonov, Georgii I.; Vyboishchikov, Sergei F.; Kuzmina, Lyudmila G.; Howard, Judith A. K.; Chemical Communications  (2002) 568–569; doi:10.1039/b111636c

data_7114327
_publ_section_title
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 Serendipitous syntheses and structures of [Cp2Nb(H){(SiMe2)2(&#x00B5;-NR)}]
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_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              568
_journal_page_last               569
_journal_paper_doi               10.1039/b111636c
_journal_year                    2002
_chemical_formula_moiety         Cp2NbH(SiMe2)2NBu-t
_chemical_formula_sum            'C18 H32 N Nb Si2'
_chemical_formula_weight         411.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4105(4)
_cell_length_b                   13.2514(3)
_cell_length_c                   8.6175(2)
_cell_measurement_temperature    150.0(2)
_cell_volume                     1988.17(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12810
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.228
_refine_ls_goodness_of_fit_obs   1.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_restrained_S_obs      1.246
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0266P)^2^+5.1267P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1170
_refine_ls_wR_factor_obs         0.1122
_reflns_number_observed          1993
_reflns_number_total             2151
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b111636c.txt
_cod_data_source_block           ort
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0266P)^2^+5.1267P] 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^)+(0.0266P)^2^+5.1267P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7114327