Synthesis, structure and photocatalytic degradation of organic dyes of a copper(II) metal‒organic framework (Cu‒MOF) with a 4-coordinated three-dimensional CdSO~4~ topology
Qian, Lin-Lu; Wang, Zhi-Xiang; Tian, Hai-Xin; Li, Min; Li, Bao-Long; Li, Hai-Yan; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009306

data_2021706
_publ_section_title
;
 Synthesis, structure and photocatalytic degradation of organic dyes of a
 copper(II) metal--organic framework (Cu--MOF) with a 4-coordinated
 three-dimensional CdSO~4~ topology
;
_journal_coeditor_code           SK3732
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009306
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C4 H4 O4) (C24 H18 N10)], 2H2 O'
_chemical_formula_moiety         'C28 H22 Cu N10 O4, 2(H2 O)'
_chemical_formula_sum            'C28 H26 Cu N10 O6'
_chemical_formula_weight         662.13
_chemical_name_systematic
'Poly[[(\m~2~-succinato-\k^2^<i>O</i>:<i>O</i>'){\m~2~-tris[4-(1,2,4-triazol-1-yl)phenyl]amine-\k^2^<i>N</i>:<i>N</i>'}copper(II)] dihydrate]'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.173(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2402(4)
_cell_length_b                   25.5312(11)
_cell_length_c                   12.5727(6)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.305
_cell_volume                     2888.0(2)
_computing_cell_refinement
;
APEX3 (Bruker, 2010)
;
_computing_data_collection
;
APEX3 (Bruker, 2010)
;
_computing_data_reduction
;
APEX3 (Bruker, 2010)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009; Bourhis <i>et al.</i>,
2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            77240
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.305
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.564
_refine_ls_extinction_coef       0.0076(6)
_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, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0427P)^2^+2.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                5455
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3732sup1.cif
_cod_data_source_block           I
_cod_database_code               2021706
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.923
_shelx_hkl_checksum              57503
_shelx_res_checksum              77580
_cod_database_fobs_code 2021706