Two novel 2D cadmium(ii) MOFs based on flexible bis(imidazolyl) and zwitterionic dicarboxylate ligands
Li, Xiaoju; Guo, Xiaofang; Weng, XiuLan; Lin, Shen; CrystEngComm 14 (2012) 1412–; doi:10.1039/c1ce06216f

data_7207206
_publ_section_title
;
 Two novel 2D cadmium(ii) MOFs based on flexible bis(imidazolyl) and
 zwitterionic dicarboxylate ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1412
_journal_paper_doi               10.1039/c1ce06216f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         C42H50Br6Cd3N12O6
_chemical_formula_sum            'C21 H25 Br3 Cd1.5 N6 O3'
_chemical_formula_weight         817.80
_chemical_name_common
;
poly(tricadmium bis(1,2-bis(imidazol-1'-yl)ethane) (1,4-
bis((pyridinium-4-carboxylate)methyl)benzene) (u-Br)tetrabromide
bis(N,N-Dimethylformamide))
;
_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                98.961(6)
_cell_angle_beta                 93.476(11)
_cell_angle_gamma                99.983(7)
_cell_formula_units_Z            2
_cell_length_a                   8.031(2)
_cell_length_b                   8.682(2)
_cell_length_c                   19.335(5)
_cell_measurement_reflns_used    3578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5205
_cell_measurement_theta_min      2.1414
_cell_volume                     1306.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10228
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    5.856
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                4837
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06216f.txt
_cod_data_source_block           complex1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1306.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H25 Br3 Cd1.50 N6 O3'
_cod_database_code               7207206