A Series of Metal‒Organic Frameworks Based on Different Salicylic Derivatives and 1,1′-(1,4-Butanediyl)bis(imidazole) Ligand: Syntheses, Structures, and Luminescent Properties
Yang, Yan; Du, Peng; Ma, Jian-Fang; Kan, Wei-Qiu; Liu, Bo; Yang, Jin; Crystal Growth & Design 11 (2011) 5540–; doi:10.1021/cg201118x

data_4501337
_publ_section_title
;
 A Series of Metal--Organic Frameworks Based on Different Salicylic
 Derivatives and 1,1&#x2032;-(1,4-Butanediyl)bis(imidazole) Ligand:
 Syntheses, Structures, and Luminescent Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5540
_journal_paper_doi               10.1021/cg201118x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H22 Br2 Cd N4 O6'
_chemical_formula_sum            'C24 H22 Br2 Cd N4 O6'
_chemical_formula_weight         734.68
_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                88.882(4)
_cell_angle_beta                 65.940(4)
_cell_angle_gamma                67.746(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4230(5)
_cell_length_b                   11.6505(4)
_cell_length_c                   12.0593(6)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2267
_cell_measurement_theta_min      2.8777
_cell_volume                     1338.92(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                3701
_reflns_number_total             4703
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg201118x_si_002.cif
_cod_data_source_block           Compound-10
_cod_original_cell_volume        1338.92(10)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_database_code               4501337