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_4507350
_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 H7 Br N2 O5 Sr'
_chemical_formula_weight         414.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8833(17)
_cell_length_b                   6.6486(8)
_cell_length_c                   12.8054(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1234.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9948
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    7.626
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2847
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0573P)^2^+1.4127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2046
_reflns_number_total             2526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301570p_si_003.cif
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507350