Designed Synthesis and Molecular Structure of the First Heterotermetallic Alkoxide
Michael Veith; Sanjay Mathur; Volker Huch; Journal of the American Chemical Society 118 (1996) 903–904; doi:10.1021/ja953255z

data_4117105
_publ_contact_author
;
         Michael Veith
         Institut f\"ur Anorganische Chemie
         Universit\"at des Saarlandes
         Postfach 151150
         66041 Saarbr\"ucken
         Deutschland
;
_publ_contact_author_email       veith@sbusol.rz.uni-sb.de
_publ_contact_author_fax         '0681 302 3995'
_publ_contact_author_phone       '0681 302 2265'
_publ_section_title
;
 Designed Synthesis and Molecular Structure of the First Heterotermetallic
 Alkoxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              903
_journal_page_last               904
_journal_paper_doi               10.1021/ja953255z
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C27 H63 Cd I O9 Zr2'
_chemical_formula_weight         953.51
_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
_cell_angle_alpha                95.41(8)
_cell_angle_beta                 99.84(9)
_cell_angle_gamma                111.22(7)
_cell_formula_units_Z            2
_cell_length_a                   9.815(10)
_cell_length_b                   11.450(9)
_cell_length_c                   20.686(24)
_cell_measurement_temperature    293(2)
_cell_volume                     2104(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7812
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         1.765
_refine_ls_shift/esd_mean        0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+4.6177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1300
_reflns_number_observed          6442
_reflns_number_total             7412
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja953255z_1.cif
_cod_data_source_block           comp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+4.6177P] 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^)+(0.0692P)^2^+4.6177P] 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        2104.3(36)
_cod_database_code               4117105