Structure, sensing and photocatalytic properties of two multifunctional 3D luminescent coordination polymers based on an N-heterocyclic carboxylic acid
Zong, Ziao; Bi, Caifeng; Zhu, Zheng; Fan, Chuanbin; Meng, Xiangmin; Zhang, Xia; Fan, Yuhua; New Journal of Chemistry 42 (2018) 8905–; doi:10.1039/C8NJ01359D

data_7057337
_publ_section_title
;
 Structure, sensing and photocatalytic properties of two multifunctional
 3D luminescent coordination polymers based on an N-heterocyclic
 carboxylic acid
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8905
_journal_paper_doi               10.1039/C8NJ01359D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C34 H23 N6 O8 Zn, H2 O'
_chemical_formula_sum            'C34 H25 N6 O9 Zn'
_chemical_formula_weight         726.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2018-04-12 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.602(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3666(16)
_cell_length_b                   14.999(2)
_cell_length_c                   22.353(3)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.23
_cell_volume                     3719.1(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23490
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.648
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0724 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.8546. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details          'TITL mo_2017031706_0m_a.res in P2/n'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3743
_reflns_number_total             6511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01359d2.cif
_cod_data_source_block           mo_2017031706_0m_sq_s
_cod_depositor_comments
'Adding full bibliography for 7057337--7057338.cif.'
_cod_original_cell_volume        3719.1(10)
_cod_database_code               7057337
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C19(H19), C12(H12), C4(H4), C7(H7), C3(H3), C16(H16),
 C13(H13), C6(H6), C29(H29), C22(H22), C15(H15), C18(H18), C30(H30), C33(H33),
 C32(H32), C26(H26), C25(H25), C23(H23)
4.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'