Four novel Zn(ii)/Cu(ii) coordination polymers containing hydroxyl groups: synthesis, crystal structure, luminescence sensing and photocatalysis properties
Chen, Xiaoli; Shang, Lu; Cui, Huali; Yang, Hua; Liu, Ling; Ren, Yixia; Wang, Jijiang; CrystEngComm  (2020) –; doi:10.1039/D0CE00950D

data_7241113
_publ_section_title
;
 Four novel Zn(ii)/Cu(ii) coordination polymers containing hydroxyl
 groups: synthesis, crystal structure, luminescence sensing and
 photocatalysis properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00950D
_journal_year                    2020
_chemical_formula_sum            'C23 H21 Cu2 N5 O11'
_chemical_formula_weight         670.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.512(7)
_cell_angle_beta                 102.830(6)
_cell_angle_gamma                96.382(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2751(19)
_cell_length_b                   9.8616(17)
_cell_length_c                   14.100(3)
_cell_measurement_reflns_used    8540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.845
_cell_measurement_theta_min      2.475
_cell_volume                     1240.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.7774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3810
_reflns_number_total             4352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00950d3.cif
_cod_data_source_block           111
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7241113