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_7044531
_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 Tm, Br'
_chemical_formula_sum            'C34 H24 Br N4 O9 Tm'
_chemical_formula_weight         881.41
_chemical_name_common            Tm-Bcpi-Br
_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/cc14963r
_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                82.680(4)
_cell_angle_beta                 68.826(4)
_cell_angle_gamma                68.581(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3230(5)
_cell_length_b                   11.8090(5)
_cell_length_c                   14.0890(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1490.93(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_type   none
_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    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'hydrothermal method'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                4592
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03574h2.cif
_cod_data_source_block           p111111111
_cod_original_cell_volume        1490.93(12)
_cod_database_code               7044531
_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:
 C10(H10), C13(H13), C15(H15), C9(H9), C6(H6), C16(H16), C3(H3), C12(H12),
 C8(H8), C7(H7), C4(H4), C24(H24), C20(H20), C25(H25), C21(H21), C26(H26),
 C33(H33), C32(H32), C27(H27), C23(H23), C30(H30), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'