Pentakis(tetrahydrofuran)barium Bis(carbazolate) Tetrahydrofuran Solvate
Näther, Christian; Hauck, Tim; Bock, Hans; Acta Crystallographica Section C 53 (1997) 1061–1063; doi:10.1107/S0108270197003363

data_2006430
_publ_section_title
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 Pentakis(tetrahydrofuran)barium Bis(carbazolate) Tetrahydrofuran
 Solvate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270197003363
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ba(C4 H8 O1)5] (C12 H8 N)2  , C4 H8 O1'
_chemical_formula_moiety
'2(C12 H8 N1) - , [Ba(C4 H8 O1)5] 2+ , C4 H8 O1'
_chemical_formula_sum            'C48 H64 Ba N2 O6'
_chemical_formula_weight         902.35
_chemical_name_common            Carbazole-barium-pentakis(THF)-THF
_chemical_name_systematic
;
 ?
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_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.854(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7566(9)
_cell_length_b                   15.9146(9)
_cell_length_c                   9.5363(7)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      10.5
_cell_volume                     2288.6(3)
_computing_cell_refinement       DIF-4
_computing_data_collection       'DIF-4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU-4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE AED-II'
_diffrn_measurement_method       '\w-2\q scan'
_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  0.0059
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5628
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type
'empirical, \y scans (SHELXTL/PC, XEMP; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.596
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.012(11)
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_obs          .0233
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0564
_refine_ls_wR_factor_obs         .0564
_reflns_number_observed          4578
_reflns_number_total             4579
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1064.cif
_cod_data_source_block           Carbazole-barium
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0442P)^2^] 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^)+(0.0442P)^2^]
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_cell_volume        2288.6(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006430