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_7229326
_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         'C29 H19 Co N4 O4'
_chemical_formula_sum            'C29 H19 Co N4 O4'
_chemical_formula_weight         546.41
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-10
_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                74.507(3)
_cell_angle_beta                 74.689(3)
_cell_angle_gamma                83.854(3)
_cell_formula_units_Z            2
_cell_length_a                   10.141(3)
_cell_length_b                   10.279(3)
_cell_length_c                   15.923(5)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.702
_cell_volume                     1541.5(8)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   ?\%none?+-
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             7074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01510k2.cif
_cod_data_source_block           p_sq_d
_cod_original_cell_volume        1541.6(8)
_cod_database_code               7229326
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C26B \\sim C25B \\sim C25A \\sim C26A \\sim C20A \\sim C19A \\sim C19B \\sim
C20B: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: C19B(0.5) H19B(0.5) C19A(0.5) H19A(0.5) C20B(0.5) H20B(0.5)
 C20A(0.5) H20A(0.5) C26B(0.5) H26B(0.5) C25B(0.5) H25B(0.5) C26A(0.5)
 H26A(0.5) C25A(0.5) H25A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C29(H29), C28(H28), C3(H3), C23(H23), C10(H10), C11(H11), C17(H17),
 C22(H22), C27(H27), C6(H6), C16(H16), C14(H14), C13(H13), C12(H12), C19B(H19B),
  C19A(H19A), C20B(H20B), C20A(H20A), C26B(H26B), C25B(H25B), C26A(H26A),
 C25A(H25A)
;
_shelx_res_checksum              43579
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20