Synthesis and X-ray structure of a complex containing two (η3-allyl)MoII units bridged by MoVIO42− and exhibiting an unusual type of aggregation
Borgmann, Cornelia; Limberg, Christian; Zsolnai, László; Chemical Communications  (1998) 2729–; doi:10.1039/a805154b

data_7110355
_publ_section_title
;
 Synthesis and X-ray structure of a complex containing two (\h3-allyl)MoII
 units bridged by MoVIO42&#x2212; and exhibiting an unusual type of
 aggregation
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2729
_journal_paper_doi               10.1039/a805154b
_journal_year                    1998
_chemical_formula_sum            'C33.5 H33 Mo3 N4 O8.5'
_chemical_formula_weight         915.46
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.98(3)
_cell_angle_beta                 83.48(3)
_cell_angle_gamma                69.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.700(2)
_cell_length_b                   13.361(3)
_cell_length_c                   13.654(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1733.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       omega-scan
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15768
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.7287
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4892
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805154bsup1.cif
_cod_data_source_block           copzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0451P)^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^)+(0.0451P)^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 
;
_cod_original_cell_volume        1733.2(6)
_cod_original_formula_sum        'C33.50 H33 Mo3 N4 O8.50'
_cod_database_code               7110355