Metal−Organic Frameworks Derived from Imidazolium Dicarboxylates and Group I and II Salts
Fei, Zhaofu; Geldbach, Tilmann J.; Scopelliti, Rosario; Dyson, Paul J.; Inorganic Chemistry 45 (2006) 6331–6337; doi:10.1021/ic060297n

data_4332371
_publ_section_title
;
 Metal&#x2212;Organic Frameworks Derived from Imidazolium Dicarboxylates
 and Group I and II Salts
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6331
_journal_page_last               6337
_journal_paper_doi               10.1021/ic060297n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H32 Ba5 Br3 N10 O29.11, 2(Br), 12(O)'
_chemical_formula_sum            'C36 H32 Ba5 Br5 N10 O41.11'
_chemical_formula_weight         2348.73
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.826(5)
_cell_angle_beta                 103.715(5)
_cell_angle_gamma                95.216(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8185(7)
_cell_length_b                   12.3124(7)
_cell_length_c                   13.1178(5)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.11245
_cell_measurement_theta_min      2.18285
_cell_volume                     1759.22(18)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10295
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.034
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+8.0729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                4899
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060297nsup1.cif
_cod_data_source_block           pd274
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1759.22(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332371