Barium (cryptand 222B)Cl~2~.6H~2~O
William A. Pettit; Norman C. Baenziger; Acta Crystallographica Section C 50 (1994) 221–224; doi:10.1107/S0108270193009205

data_2009441
_publ_contact_author             'Norman C. Baenziger'
_publ_section_title
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 Barium (cryptand 222B)Cl~2~.6H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              221
_journal_page_last               224
_journal_paper_doi               10.1107/S0108270193009205
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'Ba 23.62%, Cl 9.14%  (see text)'
_chemical_formula_moiety         '[Ba Cl2 (C22 H36 N2 O6)] , 6H2 O'
_chemical_formula_sum            'C22 H48 Ba Cl2 N2 O12'
_chemical_formula_weight         740.86
_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_type_scat_source
'SDP software (B. A. Frenz & Associates Inc., 1982)'
_cell_angle_alpha                84.13(3)
_cell_angle_beta                 80.95(3)
_cell_angle_gamma                62.83(3)
_cell_formula_units_Z            2
_cell_length_a                   11.258(4)
_cell_length_b                   12.464(5)
_cell_length_c                   13.175(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     1623.3(11)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction        CAD4
_computing_molecular_graphics    CAD4
_computing_publication_material  CAD4
_computing_structure_refinement  CAD4
_computing_structure_solution    CAD4
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            '11 625'
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2.1
_diffrn_standards_interval_count '200 for orientation standards'
_diffrn_standards_interval_time  '60 min for intensity standards'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical from diffraction data'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5358
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         '0.09 (as given by software), actually 0.11'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.03F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          '10 793'
_reflns_number_total             '11 310'
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1021.cif
_cod_data_source_block           default
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
(0.03F)^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) + (0.03F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009441