Fluorescence sensing and magnetic properties of three coordination polymers based on 6-(3,5-dicarboxylphenyl)nicotinic acid and pyridine/imidazole linkers
Zhang, Jie; Gao, Lingling; Wang, Yang; Zhai, Lijun; Wang, Xiaoqing; Niu, Xiaoyan; Hu, Tuoping; New Journal of Chemistry 43 (2019) 9376–; doi:10.1039/C9NJ00682F

data_7058376
_publ_section_title
;
 Fluorescence sensing and magnetic properties of three coordination
 polymers based on 6-(3,5-dicarboxylphenyl)nicotinic acid and
 pyridine/imidazole linkers
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9376
_journal_paper_doi               10.1039/C9NJ00682F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'0.5(C140 H108 Cu6 N28 O24), 2(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C76 H80 Cu3 N16 O20'
_chemical_formula_weight         1728.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-09-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.191(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0116(18)
_cell_length_b                   19.843(3)
_cell_length_c                   15.3662(19)
_cell_measurement_reflns_used    3557
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.679
_cell_measurement_theta_min      2.48
_cell_volume                     4058.8(10)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22948
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.732
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0998 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8353. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             1790
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5510
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00682f2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7058375--7058377.cif.'
_cod_database_code               7058376
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Rigid body (RIGU) restrains
 C22, O7, N4, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C28(H28A,H28B), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              5654
_olex2_submission_special_instructions 'No special instructions were received'