New amine-functionalized cobalt cluster-based frameworks with open metal sites and suitable pore sizes: multipoint interactions enhanced CO2 sorption.
Liu, Bo; Zhao, Ruili; Yue, Kefen; Shi, Jingtao; Yu, Yang; Wang, Yaoyu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13990–13996; doi:10.1039/c3dt51258d

data_7023387
_publ_section_title
;
 New amine-functionalized cobalt cluster-based frameworks with open metal
 sites and suitable pore sizes: multipoint interactions enhanced CO2
 sorption.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13990
_journal_page_last               13996
_journal_paper_doi               10.1039/c3dt51258d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C36 H38 Co5 N26 O14'
_chemical_formula_weight         1353.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                105.060(9)
_cell_angle_beta                 97.194(10)
_cell_angle_gamma                96.254(10)
_cell_formula_units_Z            1
_cell_length_a                   9.275(5)
_cell_length_b                   12.922(7)
_cell_length_c                   14.564(8)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.997
_cell_measurement_theta_min      3.411
_cell_volume                     1654.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8095
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7375
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             683
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.006
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0749
_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^)+(0.1449P)^2^+1.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2239
_reflns_number_gt                4029
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51258d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1653.8(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023387