Metal–organic frameworks constructed from imidazole dicarboxylates bearing aromatic substituents at the 2-position
Zhang, Yu; Luo, Xiaobo; Yang, Zeli; Li, Gang; CrystEngComm 14 (2012) 7382–; doi:10.1039/c2ce25912e

data_7214807
_publ_section_title
;
 Metal--organic frameworks constructed from imidazole dicarboxylates
 bearing aromatic substituents at the 2-position
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7382
_journal_paper_doi               10.1039/c2ce25912e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C83 H69 Cd4 N15 O17'
_chemical_formula_sum            'C83 H69 Cd4 N15 O17'
_chemical_formula_weight         1998.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-07-12
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                103.351(4)
_cell_angle_beta                 91.289(4)
_cell_angle_gamma                93.269(4)
_cell_formula_units_Z            2
_cell_length_a                   15.0195(7)
_cell_length_b                   15.2813(7)
_cell_length_c                   19.1307(10)
_cell_measurement_reflns_used    10987
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3139
_cell_measurement_theta_min      2.8876
_cell_volume                     4262.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -52.00 -18.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- -17.1383 123.0000 13.0000 34

2 omega -53.00 -27.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- -17.1383 -37.0000 -90.0000 26

3 omega 42.00 74.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 -123.0000 166.0000 32

4 omega -53.00 42.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 -37.0000 90.0000 95

5 omega 5.00 31.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 -37.0000 120.0000 26

6 omega -44.00 47.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 -77.0000 -120.0000 91

7 omega -9.00 88.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 77.0000 0.0000 97

8 omega -10.00 26.00 1.0000 46.0000
omega____ theta____ kappa____ phi______ frames
- 19.7164 77.0000 -150.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0041839000
_diffrn_orient_matrix_UB_12      -0.0110926000
_diffrn_orient_matrix_UB_13      0.0338879000
_diffrn_orient_matrix_UB_21      -0.0052946000
_diffrn_orient_matrix_UB_22      -0.0464840000
_diffrn_orient_matrix_UB_23      -0.0171201000
_diffrn_orient_matrix_UB_31      0.0468505000
_diffrn_orient_matrix_UB_32      -0.0011730000
_diffrn_orient_matrix_UB_33      -0.0035467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35366
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17371
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                12155
_reflns_number_total             17371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25912e.txt
_cod_data_source_block           cxj53
_cod_database_code               7214807
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32