Enhanced Selective CO2Capture upon Incorporation of Dimethylformamide in the Cobalt Metal‒Organic Framework [Co3(OH)2(btca)2]
Ren, Hai-Yun; Zhang, Xian-Ming; Energy & Fuels 30 (2016) 526–; doi:10.1021/acs.energyfuels.5b02393

data_1540725
_publ_section_title
;
 Enhanced Selective CO2Capture upon Incorporation of Dimethylformamide in
 the Cobalt Metal--Organic Framework [Co3(OH)2(btca)2]
;
_journal_issue                   1
_journal_name_full               'Energy &amp; Fuels'
_journal_page_first              526
_journal_paper_doi               10.1021/acs.energyfuels.5b02393
_journal_volume                  30
_journal_year                    2016
_chemical_formula_sum            'C7.75 H3 Co1.5 N3.25 O3.25'
_chemical_formula_weight         282.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.177(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1246(10)
_cell_length_b                   12.1526(9)
_cell_length_c                   11.0558(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2428.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3886
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    16.255
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                1565
_reflns_number_total             2074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ef5b02393_si_002.cif
_cod_data_source_block           1.0.5DMF
_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 1540725.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C7.75 H3 Co1.50 N3.25 O3.25'
_cod_database_code               1540725