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_7058377
_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         'C108 H76 N18 Ni3 O16, 2(C2 H6 O), 3(H2 O)'
_chemical_formula_sum            'C112 H94 N18 Ni3 O21'
_chemical_formula_weight         2204.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.653(7)
_cell_angle_beta                 95.757(9)
_cell_angle_gamma                109.755(6)
_cell_formula_units_Z            1
_cell_length_a                   10.107(5)
_cell_length_b                   13.460(8)
_cell_length_c                   23.318(14)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.489
_cell_volume                     2960(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39771
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    0.544
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13512
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             13512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00682f2.cif
_cod_data_source_block           p_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058375--7058377.cif.'
_cod_database_code               7058377
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.953
_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) groups, All O(H,H) groups
2. Restrained distances
 O1W-C1
 1.4 with sigma of 0.01
3. Rigid bond restraints
 O1W, C1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O5WA(0.25) H5WA(0.25) H5WB(0.25) O5W(0.25) H5WC(0.25) H5WD(0.25)
6.a Riding coordinates:
 O3W(H3WA,H3WB), O1W(H1W), O4W(H4WA,H4WB), O5WA(H5WA,H5WB), O5W(H5WC,H5WD)
6.b Rotating group:
 O2W(H2WA,H2WB)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C1AA(H1AA), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26),
  C28(H28), C31(H31), C33(H33), C34(H34), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_fab_checksum              24459
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'