Mechanistic investigation of photocatalytic degradation of organic dyes by a novel zinc coordination polymer
Huo, Jianqiang; Yu, Donghui; Li, Haiqiang; Luo, Bingcai; Arulsamy, Navamoney; RSC Advances 9 (2019) 39323–; doi:10.1039/C9RA07821E

data_7239606
_publ_section_title
;
 Mechanistic investigation of photocatalytic degradation of organic dyes
 by a novel zinc coordination polymer
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              39323
_journal_paper_doi               10.1039/C9RA07821E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C32 H29 N7 O2 Zn, N O3, 3.5(O H2)'
_chemical_formula_sum            'C32 H36 N8 O8.5 Zn'
_chemical_formula_weight         734.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.313(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9804(14)
_cell_length_b                   13.4380(13)
_cell_length_c                   21.0607(17)
_cell_measurement_reflns_used    1029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9590
_cell_measurement_theta_min      3.6780
_cell_volume                     3363.0(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.2178
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13946
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.673
_diffrn_reflns_theta_min         3.429
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.70471
_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            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
The SQUEEZE/PLATON program was used to remove scattering due to
disordered anions and solvents. The program removed scattering
due to 265 electrons in a void volume of 703 \%A^3^. The removed
scattering is interpretted to arise from 4 nitrate anions and 14 
water solvate molecules.
;
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0854
_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^)+(0.0624P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2779
_reflns_number_total             7602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07821e2.cif
_cod_data_source_block           lhq1_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H36 N8 O8.50 Zn'
_cod_database_code               7239606
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.911
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              225
_shelx_fab_checksum              40340