Hydroxy carboxylate substituted oxozirconium clusters
Kickelbick, Guido; Schubert, Ulrich; Journal of the Chemical Society, Dalton Transactions  (1999) 1301–; doi:10.1039/a807939k

data_7027139
_publ_section_title
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 Hydroxy carboxylate substituted oxozirconium clusters
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1301
_journal_paper_doi               10.1039/a807939k
_journal_year                    1999
_chemical_formula_moiety         Zr6O2(OPr)16(OOC-C10H6O)2(PrOH)2
_chemical_formula_sum            'C76 H140 O26 Zr6'
_chemical_formula_weight         2017.2
_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                75.7840(10)
_cell_angle_beta                 76.5450(10)
_cell_angle_gamma                82.6470(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9611(3)
_cell_length_b                   13.1505(3)
_cell_length_c                   14.7587(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2364.88(9)
_computing_cell_refinement       'Siemens SMART software'
_computing_data_collection       'Siemens SMART software'
_computing_data_reduction        'Siemens SMART software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7143
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.461
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         0.034
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+11.5957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1904
_refine_ls_wR_factor_obs         0.1276
_reflns_number_observed          5052
_reflns_number_total             5985
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807939ksup1.cif
_cod_data_source_block           1
_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^)+(0.0463P)^2^+11.5957P] 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^)+(0.0463P)^2^+11.5957P] 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_sg_symbol_H-M      P-1
_cod_database_code               7027139