Barium bis(trimethylacetate)–18-crown-6 (1/1)
Rheingold, A. L.; White, C. B.; Haggerty, B. S.; Kirlin, P.; Gardiner, R. A.; Acta Crystallographica Section C 49 (1993) 808–810; doi:10.1107/S0108270192010825

data_2001819
_publ_section_title
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 Barium bis(trimethylacetate)--18-crown-6 (1/1)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              808
_journal_page_last               810
_journal_paper_doi               10.1107/S0108270192010825
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H42 Ba O10'
_chemical_formula_weight         603.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                82.17(9)
_cell_angle_beta                 70.42(9)
_cell_angle_gamma                71.75(9)
_cell_formula_units_Z            1
_cell_length_a                   7.705(11)
_cell_length_b                   9.664(10)
_cell_length_c                   11.285(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     751.4(17)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2085
_diffrn_reflns_theta_max         45.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.91
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       '1.88553, 0.00211'
_refine_ls_extinction_method     'Empirical isotropic'
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1922
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0732
_reflns_number_observed          1922
_reflns_number_total             1966
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            cr1022.cif
_cod_data_source_block           cr1022_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.001F~o~^2^]'
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^(F~o~)+0.001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        751.7(15)
_cod_original_formula_sum        'C22 H42 O10 Ba1'
_cod_database_code               2001819