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_4117106
_publ_contact_author
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         Michael Veith
         Institut f\"ur Anorganische Chemie
         Universit\"at des Saarlandes
         Postfach 151150
         66041 Saarbr\"ucken
         Deutschland
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_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            'C72 H168 Ba2 Cd2 O24 Zr4'
_chemical_formula_weight         2282.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.30(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.198(20)
_cell_length_b                   12.937(11)
_cell_length_c                   19.331(20)
_cell_measurement_temperature    193(2)
_cell_volume                     5754(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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  0.1143
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5059
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.434
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.200
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         -0.396
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+73.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2433
_refine_ls_wR_factor_obs         0.2211
_reflns_number_observed          4048
_reflns_number_total             5056
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja953255z_2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+73.1763P] 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^)+(0.1448P)^2^+73.1763P] 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        5754.6(92)
_cod_database_code               4117106