Structural Diversity, Magnetic Properties, or Luminescent Sensing Based Ni(II)/Zn(II) Coordination Polymers of the semirigid ligand of 3,3'-((5-car-boxy-1,3-phe-nylene)bis(oxy))diben¬zate
Yang, Dong-Dong; Lu, Liping; Zhu, Miaoli; CrystEngComm  (2020) –; doi:10.1039/C9CE01998G

data_7240833
_publ_section_title
;
 Structural Diversity, Magnetic Properties, or Luminescent Sensing Based
 Ni(II)/Zn(II) Coordination Polymers of the semirigid ligand of
 3,3'-((5-car-boxy-1,3-phe-nylene)bis(oxy))diben&#x00AC;zate
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01998G
_journal_year                    2020
_chemical_formula_sum            'C105 H83 N21 Ni3 O19'
_chemical_formula_weight         2119.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.812(2)
_cell_angle_beta                 103.166(2)
_cell_angle_gamma                94.058(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4660(6)
_cell_length_b                   13.6070(6)
_cell_length_c                   13.7158(6)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.71
_cell_measurement_theta_min      3.04
_cell_volume                     2410.88(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51719
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.791
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       blocck
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7466
_exptl_transmission_factor_min   0.6817
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         19067
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+2.1319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12869
_reflns_number_total             19067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01998g2.cif
_cod_data_source_block           l80+z19
_cod_database_code               7240833
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18572
_shelx_hkl_checksum              55680