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_4332368
_publ_section_title
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 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
'2(C21 H25 Ca2 N6 O14), 4(H2 O), Br2 H2, 2(H O)'
_chemical_formula_sum            'C42 H62 Br2 Ca4 N12 O34'
_chemical_formula_weight         1599.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5276(10)
_cell_length_b                   28.682(5)
_cell_length_c                   11.657(3)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.57515
_cell_measurement_theta_min      1.4129
_cell_volume                     3185.5(10)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'marresearch, mar345'
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'MAR345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0869
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18687
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
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_refine_diff_density_min         -0.762
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_refine_ls_extinction_coef       0.0035(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1992P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2870
_reflns_number_gt                1947
_reflns_number_total             2777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060297nsup1.cif
_cod_data_source_block           pd212
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'RefDelf' changed
to 'refdelf' 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        3185.6(10)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4332368