Heterodi- and Heterotrinuclear Complexes Containing Highly Polar Metal-Metal Bonds
Lutz H. Gade; Stefan Friedrich; Dominique J. M. Trösch; Ian J. Scowen; Mary McPartlin; Inorganic Chemistry 38 (1999) 5295–5307; doi:10.1021/ic990350q

data_4322388
_publ_section_title
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 Heterodi- and Heterotrinuclear Complexes Containing Highly Polar
 Metal-Metal Bonds
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5295
_journal_page_last               5307
_journal_paper_doi               10.1021/ic990350q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H40 Cl2 N2 O2 Si2 Zr'
_chemical_formula_weight         522.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.703(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7102(15)
_cell_length_b                   10.8962(12)
_cell_length_c                   11.7166(13)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12.31
_cell_measurement_theta_min      5.32
_cell_volume                     2579.3(5)
_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      297(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.078
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_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         -0.132
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0993
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          1471
_reflns_number_total             2273
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990350q_1.cif
_cod_data_source_block           si179
_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^)+(0.0331P)^2^+0.0000P] 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^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2579.3(4)
_cod_database_code               4322388