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_7057338
_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         'C43 H28 N7 O4 Zn'
_chemical_formula_sum            'C43 H28 N7 O4 Zn'
_chemical_formula_weight         772.09
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-12 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.250(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.411(3)
_cell_length_b                   9.7562(11)
_cell_length_c                   32.752(4)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    205
_cell_measurement_theta_max      21.413
_cell_measurement_theta_min      2.240
_cell_volume                     8014.7(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      205
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.624
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0732 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.9056. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details          TITL
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1406P)^2^+15.0349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5084
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01359d2.cif
_cod_data_source_block           mo_20171162-zghy-2_0m_sq_s
_cod_depositor_comments
'Adding full bibliography for 7057337--7057338.cif.'
_cod_original_cell_volume        8014.8(15)
_cod_database_code               7057338
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-C27 \\sim O4-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. 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
5. Others
 Fixed Sof: O4(0.68) C27(0.68) O3(0.68) O2(0.32) O0AA(0.32) C0AA(0.32)
6.a Ternary CH refined with riding coordinates:
 C34(H34)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C17(H17), C13(H13), C12(H12), C9(H9), C20(H20), C1(H1),
 C25(H25), C4(H4), C10(H10), C41(H41), C42(H42), C19(H19), C36(H36), C14(H14),
 C3(H3), C29(H29), C2(H2), C32(H32), C39(H39), C38(H38), C30(H30), C35(H35),
 C22(H22), C24(H24), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'