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_7240830
_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_moiety
'C54 H58 N4 Co3 O24 [+ solvent = (C3 H7 N O),2( HCOOH),2(H2 O)]'
_chemical_formula_sum            'C59 H73 N5 Ni3 O31'
_chemical_formula_weight         1524.35
_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'
_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                90
_cell_angle_beta                 128.163(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.836(8)
_cell_length_b                   16.005(4)
_cell_length_c                   19.919(10)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.86
_cell_volume                     6727(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.986
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17223
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         2.858
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.6768
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0671P)^2^+10.8837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             5854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01998g2.cif
_cod_data_source_block           i_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240830
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28607
_shelx_hkl_checksum              4494
_shelx_fab_checksum              10255