The first chiral diimido chelate complexes of molybdenum and tungsten: transition metal diimido complexes on the way to asymmetric catalysis
A. Kretzschmar, Eike; Kipke, Jennifer; Sundermeyer, Jörg; Chemical Communications  (1999) 2381–; doi:10.1039/a907525i

data_7110721
_publ_section_title
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 The first chiral diimido chelate complexes of molybdenum and tungsten:
 transition metal diimido complexes on the way to asymmetric catalysis
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_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2381
_journal_paper_doi               10.1039/a907525i
_journal_year                    1999
_chemical_formula_sum            'C42 H46 Cl2 Mo N2 O4'
_chemical_formula_weight         809.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 91.504(10)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            2
_cell_length_a                   10.5718(14)
_cell_length_b                   14.8923(14)
_cell_length_c                   12.5186(11)
_cell_measurement_temperature    223(2)
_cell_volume                     1970.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6389
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8413
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0567P)^2^+0.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                5748
_reflns_number_total             6027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907525isup1.cif
_cod_data_source_block           ek01
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7110721