An N-rich metal-organic framework with an rht topology: high CO2 and C2 hydrocarbons uptake and selective capture from CH4
Kang Liu; Baiyan Li; Yi Li; Xu Li; Fen Yang; Guang Zeng; Yu Peng; Zhijuan Zhang; Guanghua Li; Zhan Shi; Shouhua Feng; Datong Songc; Chem.Commun. 50 (2014) 5031–; doi:10.1039/C4CC00375F

data_7112621
_publ_section_title
;
 An N-rich metal-organic framework with an rht topology: high CO2 and C2
 hydrocarbons uptake and selective capture from CH4
;
_journal_name_full               Chem.Commun.
_journal_page_first              5031
_journal_paper_doi               10.1039/C4CC00375F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C30 H18 Cu3 N10 O15'
_chemical_formula_sum            'C30 H18 Cu3 N10 O15'
_chemical_formula_weight         949.16
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.1527(16)
_cell_length_b                   28.1527(16)
_cell_length_c                   41.070(4)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.26
_cell_measurement_theta_min      0.88
_cell_volume                     32551(4)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36217
_diffrn_reflns_theta_full        17.26
_diffrn_reflns_theta_max         17.26
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.6594
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7600
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 141 electrons per
unit cell in one void (total volume 22228 ^A^3); that is 517 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O) and
N,N-Dimethylacetamide (48 electrons/DMA) were present, and the electrons
recovered by SQUEEZE have been assigned as 13 water molecules and 8 DMA
molecules per formula unit. These water molecules have been included
in the formula for the calculation of intensive properties.
;
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3916
_reflns_number_total             5073
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112274
_cod_data_source_file            c4cc00375f2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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      I4/m
_cod_database_code               7112621