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_7218889
_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 N4 O4 Zn'
_chemical_formula_sum            'C28 H22 N4 O4 Zn'
_chemical_formula_weight         543.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-15 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.066(3)
_cell_length_b                   20.404(4)
_cell_length_c                   9.5822(19)
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_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      4.0170
_cell_volume                     2547.2(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5702
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         1.855
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1869P)^2^+1.7364P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1952
_reflns_number_total             2248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02074j2.cif
_cod_data_source_block           Cpx1
_cod_depositor_comments
'Adding full bibliography for 7218889--7218892.cif.'
_cod_database_code               7218889
_publcif_datablock.id            {6d33e6f5-38bc-4d5b-a10d-974960020987}
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.906
_shelxl_version_number           2013-2
_shelx_res_checksum              41399