Construction of Zn(ii) and Cd(ii) metal‒organic frameworks of diimidazole and dicarboxylate mixed ligands for the catalytic photodegradation of rhodamine B in water
Lü, Chun-Ning; Chen, Min-Min; Zhang, Wen-Hua; Li, Duan-Xiu; Dai, Ming; Lang, Jian-Ping; CrystEngComm 17 (2015) 1935–; doi:10.1039/C4CE02074J

data_7218891
_publ_section_title
;
 Construction of Zn(ii) and Cd(ii) metal--organic frameworks of
 diimidazole and dicarboxylate mixed ligands for the catalytic
 photodegradation of rhodamine B in water
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1935
_journal_paper_doi               10.1039/C4CE02074J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H22 Cd N4 O4'
_chemical_formula_sum            'C28 H22 Cd N4 O4'
_chemical_formula_weight         590.89
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-15 # Formatted by publCIF

;
_cell_angle_alpha                92.16(3)
_cell_angle_beta                 100.28(3)
_cell_angle_gamma                92.65(3)
_cell_formula_units_Z            2
_cell_length_a                   10.362(2)
_cell_length_b                   10.649(2)
_cell_length_c                   11.096(2)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.1461
_cell_volume                     1202.1(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9676
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.146
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.909
_exptl_transmission_factor_min   0.796
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1680P)^2^+1.7906P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             4725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02074j2.cif
_cod_data_source_block           Cpx3
_cod_depositor_comments
'Adding full bibliography for 7218889--7218892.cif.'
_cod_database_code               7218891
_publcif_datablock.id            {fd630064-4f15-496e-b33b-8d7f2dda020f}
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.911
_shelxl_version_number           2013-2
_shelx_res_checksum              23194