Gas adsorption, magnetic, and fluorescent sensing properties of four coordination polymers based on 1,3,5-tris(4-carbonylphenyloxy)benzene and bis(imidazole) linkers
Zhang, Jie; Gao, Ling-Ling; Zhai, Li-jun; Wang, Xiao-Qing; Fan, Li-Ming; Hu, Tuo-Ping; CrystEngComm 20 (2018) 7666–; doi:10.1039/C8CE01421C

data_7231679
_publ_section_title
;
 Gas adsorption, magnetic, and fluorescent sensing properties of four
 coordination polymers based on 1,3,5-tris(4-carbonylphenyloxy)benzene and
 bis(imidazole) linkers
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7666
_journal_paper_doi               10.1039/C8CE01421C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C90 H58 Co3 N8 O18'
_chemical_formula_sum            'C90 H58 Co3 N8 O18'
_chemical_formula_weight         1716.23
_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
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-24 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.696(2)
_cell_angle_beta                 92.686(2)
_cell_angle_gamma                112.973(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8498(12)
_cell_length_b                   16.1591(13)
_cell_length_c                   23.6701(17)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.357
_cell_volume                     5498.5(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0960
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         2.262
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0759 before and 0.0688 after correction. The Ratio of minimum to maximum transmission is 0.9556. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL mo_0914_4_P -1         R = 0.14
CELL   15.8498   16.1591   23.6701     97.70     92.69    112.97
SPGR P-1
C101 0.436 0.739 0.450 !       4.85 eA-3
C102 0.605 0.300 0.496 !       4.67 eA-3
C103 0.474 0.217 0.434 !       4.34 eA-3
C104 0.562 0.235 0.449 !       3.82 eA-3
C105 0.330 0.873 0.418 !       3.48 eA-3
C106 0.427 0.190 0.474 !       3.43 eA-3
C107 0.531 0.745 0.471 !       3.24 eA-3
C108 0.340 0.906 0.479 !       3.03 eA-3
C109 0.258 0.783 0.389 !       2.92 eA-3
C110 0.043 0.923 0.179 !       2.89 eA-3
C111 0.363 0.859 0.066 !       2.81 eA-3
C112 0.284 0.875 0.077 !       2.39 eA-3
C113 0.892 0.875 0.174 !       2.31 eA-3
C114 0.750 0.688 0.080 !       2.30 eA-3
C115 0.884 0.292 0.047 !       2.29 eA-3
C116 0.184 0.250 0.190 !       2.27 eA-3
C117 0.895 0.969 0.168 !       2.25 eA-3
C118 0.442 0.674 0.470 !       2.19 eA-3
C119 0.867 0.473 0.022 !       2.13 eA-3
C120 0.866 0.781 0.165 !       2.12 eA-3
C121 0.430 0.900 0.391 !       2.09 eA-3
C122 0.821 1.003 0.076 !       2.05 eA-3
C123 0.968 0.856 0.160 !       2.02 eA-3
C124 0.199 0.266 0.160 !       1.99 eA-3
C125 0.939 0.377 0.144 !       1.98 eA-3
C126 0.979 0.012 0.222 !       1.96 eA-3
C127 0.605 0.045 0.492 !       1.93 eA-3
C128 0.237 0.261 0.117 !       1.92 eA-3
C129 0.651 0.068 0.485 !       1.87 eA-3
C130 0.327 0.794 0.074 !       1.86 eA-3
C131 0.969 0.392 0.115 !       1.84 eA-3
C132 0.435 0.950 0.409 !       1.81 eA-3
C133 0.410 0.940 0.065 !       1.80 eA-3
C134 0.247 0.310 0.135 !       1.79 eA-3
C135 0.041 0.993 0.195 !       1.77 eA-3
C136 0.866 0.263 0.064 !       1.76 eA-3
C137 0.676 0.935 0.058 !       1.75 eA-3
C138 0.516 0.949 0.068 !       1.69 eA-3
C139 0.866 0.279 0.084 !       1.68 eA-3
C140 0.449 0.863 0.058 !       1.68 eA-3
C141 0.662 0.923 0.035 !       1.67 eA-3
C142 0.389 0.850 0.378 !       1.64 eA-3
C143 0.384 0.784 0.062 !       1.63 eA-3
C144 1.002 0.861 0.092 !       1.62 eA-3
C145 0.917 0.758 0.080 !       1.61 eA-3
C146 0.064 0.949 0.020 !       1.60 eA-3
C147 0.016 0.343 0.132 !       1.59 eA-3
C148 0.347 0.938 0.400 !       1.59 eA-3
C149 0.266 0.283 0.082 !       1.56 eA-3
C150 0.269 0.328 0.107 !       1.56 eA-3
C151 0.817 0.734 0.118 !       1.54 eA-3
C152 0.904 0.360 0.104 !       1.52 eA-3
C153 0.370 0.905 0.385 !       1.52 eA-3
C154 0.923 0.296 0.137 !       1.50 eA-3
C155 0.220 0.316 0.093 !       1.49 eA-3
C156 0.696 0.904 0.049 !       1.45 eA-3
C157 0.861 0.891 0.141 !       1.42 eA-3
C158 0.422 0.985 0.041 !       1.39 eA-3
C159 0.010 0.264 0.194 !       1.37 eA-3
C160 0.128 0.224 0.149 !       1.35 eA-3
C161 1.001 0.377 0.010 !       1.33 eA-3
C162 0.653 0.873 0.052 !       1.32 eA-3
C163 0.436 0.125 0.464 !       1.32 eA-3
C164 0.112 0.264 0.148 !       1.31 eA-3
C165 0.293 0.952 0.051 !       1.30 eA-3
C166 0.869 0.674 0.016 !       1.29 eA-3
C167 0.116 0.215 0.188 !       1.29 eA-3
C168 0.052 0.808 0.081 !       1.29 eA-3
C169 0.707 0.776 0.044 !       1.27 eA-3
C170 0.279 0.239 0.051 !       1.27 eA-3
C171 0.965 0.893 0.123 !       1.26 eA-3
C172 0.939 0.950 0.209 !       1.26 eA-3
C173 0.107 0.063 0.204 !       1.26 eA-3
C174 0.974 0.297 0.181 !       1.25 eA-3
C175 0.282 0.767 0.057 !       1.25 eA-3
C176 0.956 0.231 0.155 !       1.24 eA-3
C177 0.998 0.047 0.016 !       1.22 eA-3
C178 0.053 0.842 0.068 !       1.20 eA-3
C179 0.030 0.421 0.053 !       1.19 eA-3
C180 0.388 0.926 0.027 !       1.19 eA-3
Q181 0.236 0.830 0.419 !       1.18 eA-3
C182 0.293 0.914 0.041 !       1.17 eA-3
C183 0.057 0.532 0.040 !       1.16 eA-3
C184 0.774 0.015 0.042 !       1.16 eA-3
C185 0.840 0.878 0.092 !       1.16 eA-3
C186 0.090 0.881 0.069 !       1.15 eA-3
C187 0.276 0.112 0.049 !       1.15 eA-3
C188 0.920 0.721 0.019 !       1.14 eA-3
C189 0.813 0.688 0.053 !       1.13 eA-3
C190 0.860 1.000 0.119 !       1.13 eA-3
C191 0.989 0.097 0.201 !       1.13 eA-3
C192 0.075 0.918 0.041 !       1.12 eA-3
C193 0.394 0.049 0.467 !       1.12 eA-3
C194 1.004 0.436 0.146 !       1.12 eA-3
C195 0.825 0.842 0.136 !       1.11 eA-3
C196 0.062 0.591 0.047 !       1.11 eA-3
C197 0.061 0.858 0.102 !       1.11 eA-3
C198 0.891 0.403 0.052 !       1.10 eA-3
C199 0.972 0.363 0.077 !       1.09 eA-3
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         20250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0594P)^2^+10.8452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12202
_reflns_number_total             20250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01421c2.cif
_cod_data_source_block           mo_0914_4_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7231679--7231682.cif.'
_cod_database_code               7231679
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C70(H70),
  C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'