Pore space partition by symmetry-matching regulated ligand insertion and dramatic tuning on carbon dioxide uptake.
Zhao, Xiang; Bu, Xianhui; Zhai, Quan-Guo; Tran, Huy; Feng, Pingyun; Journal of the American Chemical Society 137 (2015) 1396–1399; doi:10.1021/ja512137t

data_4123340
_publ_section_title
;
 Pore space partition by symmetry-matching regulated ligand insertion and
 dramatic tuning on carbon dioxide uptake.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1396
_journal_page_last               1399
_journal_paper_doi               10.1021/ja512137t
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C60 H36 N6 Ni3 O13'
_chemical_formula_sum            'C60 H36 N6 Ni3 O13'
_chemical_formula_weight         1225.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            2
_cell_length_a                   16.6492(15)
_cell_length_b                   16.6492(15)
_cell_length_c                   25.836(3)
_cell_measurement_temperature    174(2)
_cell_volume                     6202.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28471
_diffrn_reflns_theta_full        24.34
_diffrn_reflns_theta_max         24.34
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1540
_reflns_number_total             1939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512137t_si_002.cif
_cod_data_source_block           CPM-35-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123335--4123341.cif.
;
_cod_original_cell_volume        6202.1(10)
_cod_original_sg_symbol_Hall     '-P 6C 2C'
_cod_database_code               4123340