Construction and Properties of Six Metal‒Organic Frameworks Based on the Newly Designed 2-(p-Bromophenyl)-Imidazole Dicarboxylate Ligand
Zhang, Yu; Guo, Beibei; Li, Li; Liu, Shaofeng; Li, Gang; Crystal Growth & Design 13 (2013) 367–; doi:10.1021/cg301570p

data_4507349
_publ_section_title
;
 Construction and Properties of Six Metal--Organic Frameworks Based on the
 Newly Designed 2-(p-Bromophenyl)-Imidazole Dicarboxylate Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              367
_journal_paper_doi               10.1021/cg301570p
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C11 H9 Br Ca N2 O6'
_chemical_formula_sum            'C11 H9 Br Ca N2 O6'
_chemical_formula_weight         385.19
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-28
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.908(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4496(9)
_cell_length_b                   6.9102(4)
_cell_length_c                   12.9227(7)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      2.9419
_cell_volume                     1344.76(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -24.00   11.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -57.0000   90.0000 35

  2 omega   35.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  178.0000  120.0000 31

  3 omega   24.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   37.0000    0.0000 55

  4 omega   -5.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   37.0000  -60.0000 84

  5 omega  -53.00  -19.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -37.0000 -180.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0209152000
_diffrn_orient_matrix_UB_12      0.0341200000
_diffrn_orient_matrix_UB_13      0.0401141000
_diffrn_orient_matrix_UB_21      -0.0317062000
_diffrn_orient_matrix_UB_22      0.0505499000
_diffrn_orient_matrix_UB_23      -0.0388100000
_diffrn_orient_matrix_UB_31      -0.0280033000
_diffrn_orient_matrix_UB_32      -0.0824003000
_diffrn_orient_matrix_UB_33      -0.0073185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5628
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2138
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301570p_si_002.cif
_cod_data_source_block           zy174
_cod_original_cell_volume        1344.77(13)
_cod_database_code               4507349
_chemical_oxdiff_formula         C20H20N4O4Ca
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32