Tetra-μ~4~-oxo-tris(2-propanol)tetrakis[tetrakis(2-propanolato)titanium]tetrabarium
Gaskins, Ben; Lannutti, John J.; Finnen, Daniel C.; Pinkerton, A. Alan; Acta Crystallographica Section C 50 (1994) 1387–1390; doi:10.1107/S0108270194003690

data_2010016
_publ_section_title
Tetra-\m~4~-oxo-tris(2-propanol)tetrakis[tetrakis(2-propanolato)titanium]tetrabarium
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1387
_journal_page_last               1390
_journal_paper_doi               10.1107/S0108270194003690
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C57 H136 Ba4 O23 Ti4'
_chemical_formula_weight         1930.67
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 101.219(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   13.7601(7)
_cell_length_b                   26.229(2)
_cell_length_c                   24.106(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.5
_cell_volume                     8533.9(13)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Direct methods (MULTAN; Main et al., 1980)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16586
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        -8.31
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9042
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       rod
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.7968
_refine_diff_density_min         -0.1035
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12833
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          12833
_reflns_number_total             15210
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1009.cif
_cod_data_source_block           GAS01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8533(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010016