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_7229324
_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         'C36 H28 Co2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Co2 N4 O12'
_chemical_formula_weight         830.52
_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   mixed
_audit_creation_date             2016-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                69.536(14)
_cell_angle_beta                 74.781(11)
_cell_angle_gamma                67.507(12)
_cell_formula_units_Z            2
_cell_length_a                   9.994(11)
_cell_length_b                   12.497(14)
_cell_length_c                   16.113(16)
_cell_measurement_reflns_used    1306
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.117
_cell_measurement_theta_min      2.715
_cell_volume                     1723(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18192
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.802
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0563P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3428
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01510k2.cif
_cod_data_source_block           5
_cod_database_code               7229324
_shelxl_version_number           2013-2
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
3.b Rotating group:
 O6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B)
3.d Aromatic/amide H refined with riding coordinates:
 C35(H35), C10(H10), C14(H14), C6(H6), C26(H26), C3(H3), C11(H11), C29(H29),
 C28(H28), C17(H17), C31(H31), C34(H34), C18(H18), C36(H36), C24(H24), C8(H8),
 C27(H27), C25(H25), C19(H19), C30(H30)
;
_shelx_res_checksum              5001
_olex2_submission_special_instructions 'No special instructions were received'