'Click'-extended nitrogen-rich metal-organic frameworks and their high performance in CO2-selective capture
Pei-Zhou Li; Xiao-Jun Wang; Kang Zhang; Anjaiah Nalaparaju; Ruyi Zou; Ruqiang Zou; Jianwen Jiang; Yanli Zhao; Chem.Commun. 50 (2014) 4683–; doi:10.1039/C3CC49457H

data_7112593
_publ_section_title
;
 'Click'-extended nitrogen-rich metal-organic frameworks and their high
 performance in CO2-selective capture
;
_journal_name_full               Chem.Commun.
_journal_page_first              4683
_journal_paper_doi               10.1039/C3CC49457H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C53.54 H26.38 Cu6 N8.3 O30'
_chemical_formula_weight         1647.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 103.4910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.1880(6)
_cell_length_b                   37.4243(4)
_cell_length_c                   16.0489(2)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.18
_cell_measurement_theta_min      3.39
_cell_volume                     28728.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104936
_diffrn_reflns_theta_full        73.17
_diffrn_reflns_theta_max         73.17
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.919
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         27665
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3201
_reflns_number_gt                24516
_reflns_number_total             27665
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112282
_cod_data_source_file            c3cc49457h2.cif
_cod_data_source_block           ML1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C53.54 H26.38 Cu6 N8.30 O30'
_cod_database_code               7112593