A series of porous 3D inorganic‒organic hybrid framework crystalline materials based on 5-aminoisophthalic acid for photocatalytic degradation of crystal violet
Xin, Yu; Zhou, Jun; Xing, Yong Heng; Bai, Feng Ying; Sun, Li Xian; New Journal of Chemistry 45 (2021) 3432–3440; doi:10.1039/D0NJ05472K

data_7060294
_publ_section_title
;
 A series of porous 3D inorganic--organic hybrid framework crystalline
 materials based on 5-aminoisophthalic acid for photocatalytic degradation
 of crystal violet
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3432
_journal_page_last               3440
_journal_paper_doi               10.1039/D0NJ05472K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '2(H2 O), C13 H9 Fe N2 O4'
_chemical_formula_sum            'C13 H13 Fe N2 O6'
_chemical_formula_weight         349.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc25qjjz
_audit_creation_date             2020-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.418(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.228(3)
_cell_length_b                   7.6950(16)
_cell_length_c                   16.114(4)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.532
_cell_measurement_theta_min      2.664
_cell_volume                     1438.6(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0539 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1317P)^2^+0.9128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1669
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05472k2.cif
_cod_data_source_block           zj_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7060289--7060295.cif.'
_cod_original_cell_volume        1438.5(5)
_cod_database_code               7060294
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C10(H10), C2(H2), C3(H3), C4(H4), C5(H5)
;
_shelx_res_checksum              33853
_shelx_hkl_checksum              3756
_olex2_submission_special_instructions 'No special instructions were received'