Magnetic Properties and Luminescence Sensing of Five Coordination Polymers Based on a Rigid Terphenyl-tetracarboxylic Acid
Gao, Lingling; Zhao, Qian-Nan; Li, Miao-Miao; Liming, Fan; Niu, Xiao-Yan; wang, xiaoqing; Hu, Tuoping; CrystEngComm  (2017) –; doi:10.1039/C7CE01510K

data_7229325
_publ_section_title
;
 Magnetic Properties and Luminescence Sensing of Five Coordination
 Polymers Based on a Rigid Terphenyl-tetracarboxylic Acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01510K
_journal_year                    2017
_chemical_formula_moiety         'C25 H19 N4 O4 Zn'
_chemical_formula_sum            'C25 H19 N4 O4 Zn'
_chemical_formula_weight         504.81
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.060(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3387(4)
_cell_length_b                   13.9241(8)
_cell_length_c                   22.3669(12)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.266
_cell_measurement_theta_min      2.926
_cell_volume                     2272.8(2)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15544
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3242
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01510k2.cif
_cod_data_source_block           p
_cod_database_code               7229325
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C19(H19), C3(H3), C20(H20), C8(H8), C24(H24), C13(H13),
 C23(H23), C18(H18), C10(H10), C25(H25), C7(H7), C12(H12), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'