Metal-Organic Polymers Containing Discrete Single-Walled Nanotube as a Heterogeneous Catalyst for the Cycloaddition of Carbon Dioxide to Epoxides.
Zhou, Zhen; He, Cheng; Xiu, Jinghai; Yang, Lu; Duan, Chunying; Journal of the American Chemical Society 137 (2015) 15066–15069; doi:10.1021/jacs.5b07925

data_4124751
_publ_section_title
;
 Metal-Organic Polymers Containing Discrete Single-Walled Nanotube as a
 Heterogeneous Catalyst for the Cycloaddition of Carbon Dioxide to
 Epoxides.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15066
_journal_page_last               15069
_journal_paper_doi               10.1021/jacs.5b07925
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C33 H31 N Ni2 O13'
_chemical_formula_weight         766.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.593(3)
_cell_length_b                   27.593(3)
_cell_length_c                   13.6745(17)
_cell_measurement_temperature    220(2)
_cell_volume                     9016.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.2008
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42001
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.8515
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                4203
_reflns_number_total             10603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07925_si_002.cif
_cod_data_source_block           Ni-TCPE1
_cod_depositor_comments
'Adding full bibliography for 4124750--4124752.cif.'
_cod_original_cell_volume        9016.5(16)
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C33 H31 N1 Ni2 O13'
_cod_database_code               4124751