2D lanthanide MOFs driven by a rigid 3,5-bis(3-carboxy-phenyl)pyridine building block: solvothermal syntheses, structural features, and photoluminescence and sensing properties
Yang, Li-Zi; Wang, Jun; Kirillov, Alexander M.; Dou, Wei; Xu, Cong; Fang, Ran; Xu, Cai-Ling; Liu, Wei-Sheng; CrystEngComm 18 (2016) 6425–; doi:10.1039/C6CE00885B

data_7225641
_publ_section_title
;
 2D lanthanide MOFs driven by a rigid 3,5-bis(3-carboxy-phenyl)pyridine
 building block: solvothermal syntheses, structural features, and
 photoluminescence and sensing properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6425
_journal_paper_doi               10.1039/C6CE00885B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C82 H59 N5 O22 Sm3, C5 H11 N O'
_chemical_formula_sum            'C87 H70 N6 O23 Sm3'
_chemical_formula_weight         2018.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0744(3)
_cell_length_b                   24.6530(7)
_cell_length_c                   13.3768(3)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    295.06(10)
_cell_measurement_theta_max      28.3340
_cell_measurement_theta_min      3.5070
_cell_volume                     3927.04(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   33.00   89.40   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -30.0000 47

  2 omega    7.00   68.20   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -60.0000 51

  3 omega  -47.00   40.60   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -180.0000 73

  4 omega   18.00   57.60   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000 -180.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0329434000
_diffrn_orient_matrix_UB_12      -0.0009480000
_diffrn_orient_matrix_UB_13      -0.0490004000
_diffrn_orient_matrix_UB_21      -0.0485030000
_diffrn_orient_matrix_UB_22      0.0065847000
_diffrn_orient_matrix_UB_23      0.0210653000
_diffrn_orient_matrix_UB_31      0.0102950000
_diffrn_orient_matrix_UB_32      0.0280145000
_diffrn_orient_matrix_UB_33      -0.0065869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17510
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Flack x determined using 4398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         13039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0225P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                11919
_reflns_number_total             13039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00885b2.cif
_cod_data_source_block           yanglz_1207_1
_cod_depositor_comments
'Adding full bibliography for 7225639--7225643.cif.'
_cod_original_cell_volume        3927.05(18)
_cod_database_code               7225641
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O21(H21A,H21B)
2.b Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C81(H81A,H81B), C84(HC,HD), C86(HE,HF)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37), C41(H41),
 C42(H42), C43(H43), C45(H45), C47(H47), C49(H49), C50(H50), C52(H52), C54(H54),
  C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C64(H64), C66(H66),
 C68(H68), C69(H69), C71(H71), C73(H73), C74(H74), C75(H75), C78(H78), C83(HJ)
2.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C85(HG,HH,HI), C87(H,HA,HB)
;
_olex2_submission_special_instructions 'No special instructions were received'