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_4507351
_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_sum            'C11 H6 Br N2 O5 Zn'
_chemical_formula_weight         391.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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            4
_cell_length_a                   12.8977(7)
_cell_length_b                   8.1974(3)
_cell_length_c                   11.2059(4)
_cell_measurement_temperature    291(2)
_cell_volume                     1184.77(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1587
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.6689
_exptl_absorpt_correction_T_min  0.4077
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.625
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          1.073
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+13.8066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                841
_reflns_number_total             893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301570p_si_004.cif
_cod_data_source_block           20120558
_cod_database_code               4507351