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_7231682
_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         'C184 H124 Cd6 N16 O40, C4 H8 O2'
_chemical_formula_sum            'C188 H132 Cd6 N16 O42'
_chemical_formula_weight         3961.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-09-23
_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                90
_cell_angle_beta                 90.0010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   65.582(4)
_cell_length_b                   30.419(2)
_cell_length_c                   16.9367(10)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.29
_cell_volume                     33788(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1198
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            280982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0799 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.9436. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       prism
_exptl_crystal_F_000             15967
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL mo_0921_0_C 1 2/c 1    R = 0.10
CELL   65.5820   30.4190   16.9367     90.00     90.00     90.00
SPGR C2/c
C101 0.937 0.105 0.124 !       6.44 eA-3
Q102 0.312 0.096 0.797 !       4.46 eA-3
C103 0.401 0.143 0.104 !       3.24 eA-3
C104 0.423 0.108 0.216 !       3.16 eA-3
Q105 0.317 0.149 0.317 !       2.87 eA-3
Q106 0.371 0.255 0.416 !       2.57 eA-3
Q107 0.397 0.431 0.498 !       2.12 eA-3
Q108 0.406 0.421 0.263 !       2.06 eA-3
Q109 0.394 0.118 0.204 !       1.92 eA-3
Q110 0.400 0.422 0.471 !       1.92 eA-3
Q111 0.642 0.141 0.937 !       1.82 eA-3
Q112 0.108 0.326 0.906 !       1.82 eA-3
Q113 0.790 0.235 0.142 !       1.68 eA-3
Q114 0.227 0.056 0.754 !       1.67 eA-3
Q115 0.188 0.249 0.322 !       1.66 eA-3
Q116 0.895 0.415 0.655 !       1.64 eA-3
Q117 0.604 0.118 0.158 !       1.56 eA-3
Q118 0.402 0.099 0.154 !       1.55 eA-3
Q119 0.348 0.361 0.293 !       1.53 eA-3
Q120 0.401 0.140 0.167 !       1.47 eA-3
Q121 0.617 0.109 0.010 !       1.44 eA-3
Q122 0.398 0.104 0.314 !       1.42 eA-3
Q123 0.366 0.142 0.205 !       1.42 eA-3
Q124 0.600 0.366 0.292 !       1.38 eA-3
Q125 0.878 0.360 0.423 !       1.38 eA-3
Q126 0.973 0.217 0.376 !       1.37 eA-3
Q127 0.034 0.267 0.360 !       1.37 eA-3
Q128 0.574 0.243 0.372 !       1.35 eA-3
Q129 0.983 0.191 0.770 !       1.34 eA-3
Q130 0.878 0.208 0.985 !       1.33 eA-3
Q131 0.382 0.087 0.171 !       1.31 eA-3
Q132 0.874 0.132 0.280 !       1.31 eA-3
Q133 0.395 0.086 0.339 !       1.30 eA-3
Q134 0.756 0.337 0.380 !       1.30 eA-3
Q135 0.594 0.125 0.214 !       1.28 eA-3
Q136 0.351 0.350 0.320 !       1.28 eA-3
Q137 0.304 0.084 0.936 !       1.27 eA-3
C138 0.591 0.111 0.332 !       1.26 eA-3
Q139 0.293 0.499 0.342 !       1.26 eA-3
Q140 0.329 0.385 0.577 !       1.24 eA-3
Q141 0.469 0.018 0.533 !       1.24 eA-3
Q142 0.371 0.129 0.266 !       1.24 eA-3
C143 0.906 0.235 0.444 !       1.24 eA-3
Q144 0.597 0.091 0.252 !       1.23 eA-3
Q145 0.222 0.302 0.296 !       1.23 eA-3
Q146 0.354 0.107 0.350 !       1.22 eA-3
Q147 0.543 0.393 0.343 !       1.21 eA-3
Q148 0.864 0.142 0.295 !       1.21 eA-3
Q149 0.538 0.431 0.187 !       1.20 eA-3
Q150 0.742 0.404 0.002 !       1.19 eA-3
Q151 0.857 0.124 0.200 !       1.19 eA-3
Q152 0.387 0.110 0.237 !       1.19 eA-3
Q153 0.589 0.235-0.001 !       1.18 eA-3
Q154 0.281 0.140 0.839 !       1.18 eA-3
Q155 0.914 0.128 0.344 !       1.18 eA-3
Q156 0.563 0.220 0.140 !       1.17 eA-3
Q157 0.367 0.102 0.217 !       1.17 eA-3
Q158 0.972 0.064 0.109 !       1.17 eA-3
Q159 0.855 0.368 0.612 !       1.17 eA-3
Q160 0.036 0.336 0.407 !       1.17 eA-3
Q161 0.028 0.361 0.409 !       1.16 eA-3
Q162 0.830 0.092 0.423 !       1.15 eA-3
Q163 0.824 0.041 0.344 !       1.15 eA-3
Q164 0.191 0.198 0.213 !       1.15 eA-3
Q165 0.371 0.378 0.590 !       1.15 eA-3
Q166 0.041 0.439 0.370 !       1.15 eA-3
Q167 0.069 0.464 0.448 !       1.15 eA-3
Q168 0.693 0.344 0.238 !       1.14 eA-3
Q169 0.228 0.133 0.162 !       1.14 eA-3
Q170 0.461 0.126 0.597 !       1.14 eA-3
Q171 0.616 0.473 0.092 !       1.14 eA-3
Q172 0.383 0.383 0.534 !       1.14 eA-3
Q173 0.548 0.118 0.178 !       1.14 eA-3
Q174 0.283 0.422 0.402 !       1.14 eA-3
Q175 0.637 0.148 0.136 !       1.14 eA-3
Q176 0.583 0.093 0.238 !       1.13 eA-3
Q177 0.265 0.016 0.498 !       1.13 eA-3
Q178 0.446 0.431 0.014 !       1.13 eA-3
Q179 0.628 0.083 0.360 !       1.13 eA-3
Q180 0.860 0.045 0.434 !       1.13 eA-3
Q181 0.838 0.469 0.129 !       1.13 eA-3
Q182 0.395 0.392 0.761 !       1.12 eA-3
Q183 0.783 0.078 0.911 !       1.12 eA-3
Q184 0.129 0.172 0.253 !       1.12 eA-3
Q185 0.461 0.350 0.106 !       1.12 eA-3
Q186 0.279 0.094 0.078 !       1.12 eA-3
Q187 0.598 0.159 0.120 !       1.11 eA-3
Q188 0.605 0.150 0.245 !       1.11 eA-3
Q189 0.776 0.083 0.753 !       1.11 eA-3
Q190 0.101 0.165 0.146 !       1.11 eA-3
Q191 0.952 0.226 0.663 !       1.11 eA-3
Q192 0.137 0.158 0.447 !       1.11 eA-3
Q193 0.846 0.158 0.219 !       1.11 eA-3
Q194 0.871 0.172 0.253 !       1.11 eA-3
Q195 0.193 0.374 0.087 !       1.10 eA-3
Q196 0.948 0.118 0.285 !       1.10 eA-3
Q197 0.079 0.393 0.516 !       1.09 eA-3
Q198 0.335 0.142 0.123 !       1.09 eA-3
Q199 0.700 0.385 0.814 !       1.09 eA-3
;
_refine_diff_density_max         2.359
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2437
_refine_ls_number_reflns         29843
_refine_ls_number_restraints     2568
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+927.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20536
_reflns_number_total             29843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01421c2.cif
_cod_data_source_block           mo_0921_0_0ma_sq
_cod_depositor_comments
'Adding full bibliography for 7231679--7231682.cif.'
_cod_database_code               7231682
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.852
_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. Restrained distances
 C162-C161 = C163-C164
 1.5 with sigma of 0.02
 C1K-C167 = C167-C1L
 2.2 with sigma of 0.02
 C184-C167 = C167-C183
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C85A) \\sim Ueq,
Uanis(C86A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C174) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C162) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C97A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C184) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O35, O36, O37, C161, C162, C163, C164, Cd5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=1-
 FVAR(1)
 Sof(C175)=Sof(H175)=Sof(C176)=Sof(H176)=Sof(C178)=Sof(H178)=Sof(C179)=
 Sof(H179)=FVAR(1)
 Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C85A)=Sof(H85A)=Sof(C86A)=
 Sof(H86A)=1-FVAR(2)
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=FVAR(2)
 Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=1-
 FVAR(3)
 Sof(C138)=Sof(H138)=Sof(C139)=Sof(H139)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(H142)=FVAR(3)
 Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=1-FVAR(4)
 Sof(C150)=Sof(H150)=Sof(C151)=Sof(H151)=FVAR(4)
 Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(H1L)=1-FVAR(5)
 Sof(C183)=Sof(H183)=Sof(C184)=Sof(H184)=FVAR(5)
 Sof(C97A)=Sof(H97A)=Sof(C96A)=Sof(H96A)=1-FVAR(6)
 Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=FVAR(6)
6.a Riding coordinates:
 O37(H37A,H37B), O39(H39A,H39B)
6.b Secondary CH2 refined with riding coordinates:
 C161(H16A,H16B), C162(H16C,H16D), C163(H16E,H16F), C164(H16G,H16H), C185(H18A,
 H18B), C186(H18C,H18D), C187(H18E,H18F), C188(H18G,H18H)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C19(H19), C20(H20), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36),
  C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C48(H48),
 C50(H50), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C60(H60), C63(H63),
  C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C73(H73), C76(H76),
 C77(H77), C80(H80), C82(H82), C83(H83), C85(H85), C86(H86), C88(H88), C89(H89),
  C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
 C98(H98), C99(H99), C100(H100), C102(H102), C103(H103), C105(H105), C106(H106),
  C108(H108), C109(H109), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C120(H120), C121(H121), C123(H123),
 C124(H124), C126(H126), C128(H128), C130(H130), C132(H132), C133(H133),
 C136(H136), C138(H138), C139(H139), C141(H141), C142(H142), C144(H144),
 C145(H145), C147(H147), C148(H148), C149(H149), C150(H150), C151(H151),
 C152(H152), C153(H153), C154(H154), C155(H155), C157(H157), C158(H158),
 C165(H165), C166(H166), C167(H167), C169(H169), C170(H170), C172(H172),
 C173(H173), C175(H175), C176(H176), C178(H178), C179(H179), C180(H180),
 C181(H181), C182(H182), C183(H183), C184(H184), C1A(H1A), C1B(H1B), C1C(H1C),
 C1D(H1D), C82A(H82A), C83A(H83A), C85A(H85A), C86A(H86A), C1E(H1E), C1F(H1F),
 C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L), C97A(H97A),
 C96A(H96A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'