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_7241112
_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_moiety         '0.5(C70 H38 Cu4 N14 O14)'
_chemical_formula_sum            'C35 H19 Cu2 N7 O7'
_chemical_formula_weight         776.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.947(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9614(12)
_cell_length_b                   17.775(2)
_cell_length_c                   19.243(2)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.189
_cell_measurement_theta_min      2.390
_cell_volume                     3320.6(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0453 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.7986.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.573
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1403P)^2^+26.5321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             4032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00950d4.cif
_cod_data_source_block           222
_cod_original_cell_volume        3320.6(7)
_cod_database_code               7241112
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1'-C1 \\sim C1-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
N3 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O1') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) = Uanis(O1')
4. Others
 Sof(O1')=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Fixed Sof: N2(0.5) N1(0.5) C7(0.5) H7(0.5) N3(0.5) C8(0.5) H8(0.5)
5.a :
 N2(N1,C7,N3,C8)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C17(H17), C11(H11), C16(H16), C20(H20), C10(H10), C19(H19),
 C18(H18), C7(H7), C8(H8)
;
_shelx_res_checksum              63946
_shelx_hkl_checksum              97061
_olex2_submission_special_instructions 'No special instructions were received'