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_4124752
_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            'C35 H35 N Ni3 O16'
_chemical_formula_weight         901.77
_chemical_name_systematic
; 
 ? 
;
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_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                 114.924(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.274(4)
_cell_length_b                   25.634(4)
_cell_length_c                   11.0898(15)
_cell_measurement_temperature    220(2)
_cell_volume                     6257.9(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.7534
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.514
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(4)
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_refine_ls_goodness_of_fit_ref   1.011
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10080
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_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                4692
_reflns_number_total             10080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07925_si_003.cif
_cod_data_source_block           Ni-TCPE2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124750--4124752.cif.
;
_cod_original_cell_volume        6257.8(16)
_cod_original_sg_symbol_H-M      'C2  '
_cod_database_code               4124752