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_7218892
_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      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-15 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   17.3692(6)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.1360
_cell_measurement_theta_min      3.7870
_cell_volume                     2448.35(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9582
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         3.067
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.954
_exptl_transmission_factor_min   0.799
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.9721P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2212
_reflns_number_total             3031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02074j2.cif
_cod_data_source_block           Cpx4
_cod_depositor_comments
'Adding full bibliography for 7218889--7218892.cif.'
_cod_database_code               7218892
_publcif_datablock.id            {7f27d4d4-453e-4dcb-816a-c2f1c0e8f839}
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-2
_shelx_res_checksum              48131