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_7229323
_publ_section_title
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 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 H19.5 N4 Ni O4, 2(C3 H5.75 O0.5), H2 O'
_chemical_formula_sum            'C35 H33 N4 Ni O6'
_chemical_formula_weight         664.34
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.11 svn.r3215 for OlexSys, GUI svn.r5091)
;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                74.156(5)
_cell_angle_beta                 74.086(4)
_cell_angle_gamma                83.082(6)
_cell_formula_units_Z            2
_cell_length_a                   10.110(5)
_cell_length_b                   10.271(6)
_cell_length_c                   15.848(9)
_cell_measurement_reflns_used    1841
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.69
_cell_volume                     1520.6(15)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_limit_h_max       12
_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            16471
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                3669
_reflns_number_total             6988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01510k2.cif
_cod_data_source_block           151223d_0m
_cod_original_cell_volume        1520.6(14)
_cod_database_code               7229323
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-C41
 1.4 with sigma of 0.01
 C38-O5
 1.4 with sigma of 0.01
3. Rigid bond restraints
 C19, C20, C23, C24, C26, C27, C36, C37, C16, C17, C21, C22, C32, C33, C34,
 C35, O5, C38
 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(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C19(0.5) H19(0.5) C20(0.5) H20(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C36(0.5) H36(0.5) C37(0.5)
 H37(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C21(0.5) H21(0.5) C22(0.5)
 H22(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H41A(0.5) H41B(0.75) O6(0.5) H6A(0.5) H38A(0.5) H38B(0.75)
 O5(0.5) H5(0.5)
6.a Riding coordinates:
 O6(H6A), O5(H5), O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C29(H29), C30(H30), C31(H31), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C36(H36), C37(H37), C16(H16), C17(H17), C21(H21), C22(H22),
 C32(H32), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'