New Lanthanide (III) Coordination Polymers: Synthesis, Structural Features, and Catalytic Activity in CO2 Fixation
Xu, Cong; Liu, Yan; Wang, Li; Ma, Jingxin; Yang, Lizi; Pan, Fu-Xing; Kirillov, Alexander M.; Liu, Wei-Sheng; Dalton Trans.  (2017) –; doi:10.1039/C7DT03574H

data_7044530
_publ_section_title
;
 New Lanthanide (III) Coordination Polymers: Synthesis, Structural
 Features, and Catalytic Activity in CO2 Fixation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03574H
_journal_year                    2017
_chemical_formula_moiety         'C34 H24 N4 O9 Yb, Cl'
_chemical_formula_sum            'C34 H24 Cl N4 O9 Yb'
_chemical_formula_weight         841.06
_chemical_name_common            Yb-Bcpi-Cl
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14966v
_audit_creation_date             2015-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.913(4)
_cell_angle_beta                 68.858(5)
_cell_angle_gamma                68.718(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2917(5)
_cell_length_b                   11.7702(5)
_cell_length_c                   14.0907(8)
_cell_measurement_reflns_used    5379
_cell_measurement_temperature    291.89(10)
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      3.6120
_cell_volume                     1483.37(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.89(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -40.00    9.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -38.0000 -120.0000 49

  2 omega  -19.00   19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000    0.0000 38

  3 omega   27.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000 -120.0000 54

  4 omega  -42.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000   60.0000 80

  5 omega  -45.00   13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571   77.0000   30.0000 58

  6 omega  -13.00   17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000 -120.0000 30

  7 omega  -47.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000  -60.0000 29

  8 omega    6.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   38.0000 -150.0000 70

  9 omega   70.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946 -178.0000  -90.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0602672000
_diffrn_orient_matrix_UB_12      0.0118425000
_diffrn_orient_matrix_UB_13      0.0467386000
_diffrn_orient_matrix_UB_21      0.0474135000
_diffrn_orient_matrix_UB_22      0.0018615000
_diffrn_orient_matrix_UB_23      0.0254568000
_diffrn_orient_matrix_UB_31      -0.0177142000
_diffrn_orient_matrix_UB_32      0.0635518000
_diffrn_orient_matrix_UB_33      -0.0089870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'hydrothermal method'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                4803
_reflns_number_total             5208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03574h2.cif
_cod_data_source_block           xuc_ybclcl
_cod_original_cell_volume        1483.38(12)
_cod_database_code               7044530
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C8(H8), C10(H10), C13(H13), C7(H7), C16(H16), C4(H4),
 C9(H9), C6(H6), C12(H12), C23(H23), C21(H21), C25(H25), C27(H27), C20(H20),
 C24(H24), C32(H32), C26(H26), C33(H33), C30(H30), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'