Bis[μ-2-(1,4,7,10-tetraoxa-13-azacyclopentadeca-13-yl)cyclohepta-2,4,6-trien-1-one]bis[bis(thiocyanato)barium(II)]
Yamamoto, Emi; Kubo, Kanji; Kato, Nobuo; Mori, Akira; Acta Crystallographica Section C 56 (2000) e329–e330; doi:10.1107/S0108270100009653

data_2011275
_publ_section_title
Bis[\m-2-(1,4,7,10-tetraoxa-13-azacyclopentadeca-13-yl)cyclohepta-2,4,6-trien-1-one]bis[bis(thiocyanato)barium(II)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e329
_journal_page_last               e330
_journal_paper_doi               10.1107/S0108270100009653
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ba2 (N C S)4 (C17 H25 N O5)2]'
_chemical_formula_sum            'C19 H25 Ba N3 O5 S2'
_chemical_formula_weight         576.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.697(5)
_cell_angle_beta                 106.143(5)
_cell_angle_gamma                106.720(5)
_cell_formula_units_Z            2
_cell_length_a                   11.668(5)
_cell_length_b                   12.445(5)
_cell_length_c                   8.918(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      10.71
_cell_volume                     1163.8(9)
_computing_cell_refinement       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius FR590'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  .643
_exptl_absorpt_correction_T_min  .570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .668
_refine_diff_density_min         -.525
_refine_ls_extinction_coef       .0092(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.0237P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                4973
_reflns_number_total             5597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0361.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011275
_cod_database_fobs_code          2011275