New rht-Type Metal-Organic Frameworks Decorated with Acylamide Groups for Efficient Carbon Dioxide Capture and Chemical Fixation from Raw Power Plant Flue Gas.
Guo, Xiangyang; Zhou, Zhen; Chen, Cong; Bai, Junfeng; He, Cheng; Duan, Chunying; ACS applied materials & interfaces 8 (2016) 31746–31756; doi:10.1021/acsami.6b13928

data_4513991
_publ_section_title
;
 New rht-Type Metal-Organic Frameworks Decorated with Acylamide Groups for
 Efficient Carbon Dioxide Capture and Chemical Fixation from Raw Power
 Plant Flue Gas.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              31746
_journal_page_last               31756
_journal_paper_doi               10.1021/acsami.6b13928
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C90 H73.5 Cu6 N8 O42.75'
_chemical_formula_weight         2332.31
_chemical_name_common            Cu-NTTA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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                   48.8272(8)
_cell_length_b                   48.8272(8)
_cell_length_c                   48.8272(8)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.485
_cell_measurement_theta_min      2.358
_cell_volume                     116409(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            184148
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             18968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.000060(7)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                1969
_reflns_number_total             4617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b13928_si_003.cif
_cod_data_source_block           new1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 4513991.cif.
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        'C90 H73.50 Cu6 N8 O42.75'
_cod_database_code               4513991