Two lanthanide metal‒organic frameworks constructed from tris(4-carboxyphenyl)phosphane oxide with gas adsorption and magnetic properties
Hu, Tuoping; Zhao, Qiannan; Huo, Liangqin; Gao, Lingling; Zhang, Jie; Wang, Xiaoqing; Fan, Liming; CrystEngComm 20 (2018) 4291–; doi:10.1039/C8CE00661J

data_7230976
_publ_section_title
;
 Two lanthanide metal--organic frameworks constructed from
 tris(4-carboxyphenyl)phosphane oxide with gas adsorption and magnetic
 properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4291
_journal_paper_doi               10.1039/C8CE00661J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C21 H14 Eu O8 P'
_chemical_formula_sum            'C21 H14 Eu O8 P'
_chemical_formula_weight         577.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1ysj08
_audit_creation_date             2018-06-02
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-06-03 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.455(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.890(8)
_cell_length_b                   10.564(5)
_cell_length_c                   23.285(11)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3494(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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1946
_diffrn_reflns_av_unetI/netI     0.2383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
TITL p         P 1 2/c 1    R = 0.13
CELL   14.8900   10.5640   23.2850     90.00    107.46     90.00
SPGR P2/c
Q101 0.723 0.904 0.736 !       5.66 eA-3
Q102 0.607 0.084 0.225 !       5.55 eA-3
Q103 0.673 0.944 0.749 !       4.40 eA-3
Q104 1.000 0.125 0.187 !       4.37 eA-3
Q105 0.361 0.904 0.805 !       4.25 eA-3
Q106 0.342 0.970 0.274 !       4.14 eA-3
C107 0.531 0.779 0.389 !       4.04 eA-3
Q108 0.614 0.999 0.221 !       3.91 eA-3
Q109 0.628 0.225 0.712 !       3.90 eA-3
C110 0.480 0.824 0.107 !       3.89 eA-3
Q111 0.607 0.941 0.764 !       3.70 eA-3
Q112 0.676 0.053 0.170 !       3.59 eA-3
C113 0.303 0.785 0.073 !       3.57 eA-3
Q114 0.304 0.790 0.257 !       3.51 eA-3
C115 0.536 0.532 0.821 !       3.50 eA-3
Q116 0.563 0.594 0.803 !       3.37 eA-3
Q117 0.666 0.940 0.788 !       3.30 eA-3
C118 0.406 0.441 0.113 !       3.27 eA-3
C119 0.795 0.779 0.422 !       3.12 eA-3
C120 0.638 0.811 0.381 !       3.10 eA-3
C121 0.625 0.658 0.307 !       3.08 eA-3
Q122 0.684 0.164 0.228 !       3.05 eA-3
C123 0.281 0.467 0.051 !       3.01 eA-3
C124 0.431 0.621 0.058 !       2.98 eA-3
Q125 0.716 0.094 0.186 !       2.96 eA-3
Q126 0.562 0.128 0.244 !       2.95 eA-3
C127 0.754 0.494 0.467 !       2.91 eA-3
C128 0.575 0.503 0.356 !       2.89 eA-3
C129 0.566 0.528 0.452 !       2.79 eA-3
C130 0.407 0.503 0.092 !       2.73 eA-3
Q131 0.958 0.032 0.174 !       2.69 eA-3
C132 0.318 0.813 0.013 !       2.66 eA-3
Q133 0.533 0.375 0.285 !       2.66 eA-3
C134 0.463 0.472 0.072 !       2.62 eA-3
Q135 0.237 0.086 0.290 !       2.62 eA-3
C136 0.391 0.719 0.025 !       2.62 eA-3
C137 0.466 0.341 0.588 !       2.60 eA-3
C138 0.912 0.369 0.508 !       2.59 eA-3
C139 0.016 0.470 0.176 !       2.55 eA-3
C140 0.036 0.933 0.026 !       2.52 eA-3
C141 0.229 0.282 0.596 !       2.51 eA-3
Q142 0.300 0.900 0.287 !       2.51 eA-3
C143 0.313 0.560 0.598 !       2.50 eA-3
C144 0.837 0.219 0.923 !       2.50 eA-3
Q145 0.142 0.781 0.868 !       2.49 eA-3
C146 0.420 0.470 0.191 !       2.47 eA-3
C147 0.499 0.315 0.886 !       2.45 eA-3
Q148 0.237 0.154 0.226 !       2.44 eA-3
C149 0.702 0.254 0.863 !       2.44 eA-3
C150 0.214 0.660 0.089 !       2.44 eA-3
C151 0.938 0.408 0.372 !       2.35 eA-3
C152 0.904 0.754 0.443 !       2.34 eA-3
Q153 0.345 0.906 0.250 !       2.34 eA-3
C154 0.092 0.127 0.509 !       2.32 eA-3
C155 0.892 0.533 0.844 !       2.32 eA-3
C156 0.625 0.784 0.481 !       2.30 eA-3
Q157 0.325 0.746 0.312 !       2.29 eA-3
C158 0.348 0.751 0.130 !       2.27 eA-3
C159 0.020 0.031 0.008 !       2.26 eA-3
Q160 0.692 0.942 0.857 !       2.26 eA-3
C161 1.000 0.529 0.612 !       2.24 eA-3
Q162 0.333 0.998 0.790 !       2.23 eA-3
Q163 0.998 0.969 0.814 !       2.23 eA-3
Q164 0.125 0.937 0.157 !       2.23 eA-3
C165 0.735 0.810 0.502 !       2.22 eA-3
C166 0.172 0.285 0.570 !       2.20 eA-3
Q167 0.093 1.001 0.811 !       2.20 eA-3
C168 0.014 0.032 0.039 !       2.19 eA-3
Q169 0.924 0.155 0.304 !       2.19 eA-3
Q170 0.426 0.876 0.124 !       2.18 eA-3
C171 0.828 0.277 0.929 !       2.18 eA-3
Q172 0.009 0.908 0.861 !       2.14 eA-3
Q173 0.735 0.842 0.616 !       2.13 eA-3
C174 0.953 0.659 0.029 !       2.13 eA-3
Q175 0.863 0.815 0.116 !       2.13 eA-3
Q176 0.393 0.087 0.711 !       2.13 eA-3
Q177 0.551 0.030 0.233 !       2.12 eA-3
Q178 0.762 0.224 0.869 !       2.12 eA-3
Q179 0.638 0.782 0.265 !       2.12 eA-3
Q180 0.347 0.717 0.186 !       2.10 eA-3
Q181 0.780 0.308 0.430 !       2.10 eA-3
Q182 0.892 0.904 0.181 !       2.09 eA-3
Q183 0.699 0.819 0.193 !       2.09 eA-3
Q184 0.326 0.935 0.867 !       2.09 eA-3
C185 0.028 0.157 0.498 !       2.09 eA-3
Q186 0.092 0.099 0.367 !       2.09 eA-3
Q187 0.637 0.191 0.805 !       2.09 eA-3
C188 0.186 0.823 0.049 !       2.09 eA-3
C189 0.891 0.622 0.823 !       2.08 eA-3
Q190 0.157 0.091 0.375 !       2.07 eA-3
C191 0.515 0.618 0.367 !       2.07 eA-3
Q192 0.985 0.094 0.430 !       2.06 eA-3
C193 0.854 0.820 0.437 !       2.05 eA-3
C194 0.093 0.312 0.493 !       2.05 eA-3
Q195 0.561 0.723 0.499 !       2.05 eA-3
C196 0.596 0.591 0.843 !       2.05 eA-3
C197 0.808 0.626 0.446 !       2.04 eA-3
Q198 0.436 0.190 0.788 !       2.04 eA-3
Q199 0.373 0.405 0.256 !       2.03 eA-3
;
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0889P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2608
_reflns_number_total             6177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00661j2.cif
_cod_data_source_block           p_sq
_cod_depositor_comments
'Adding full bibliography for 7230976--7230977.cif.'
_cod_database_code               7230976
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C15-C20
 1.45 with sigma of 0.02
 C19-C18 = C17-C16 = C15-C20
 1.45 with sigma of 0.02
 C15-C16 = C17-C18 = C19-C20
 1.45 with sigma of 0.02
 C8-C13 = C12-C11 = C10-C9
 1.45 with sigma of 0.02
 C8-C9 = C10-C11 = C12-C13
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) C3(0.5)
 H3(0.5) O2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7A(0.5)
6.a Riding coordinates:
 O1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C19(H19), C6(H6), C4(H4), C13(H13), C17(H17), C12(H12),
 C9(H9), C3(H3), C20(H20), C10(H10), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'