Highly Effective Carbon Fixation via Catalytic Conversion of CO2 by an Acylamide-Containing Metal‒Organic Framework
Li, Pei-Zhou; Wang, Xiao-Jun; Liu, Jia; Phang, Hui Shi; Li, Yongxin; Zhao, Yanli; Chemistry of Materials 29 (2017) 9256–; doi:10.1021/acs.chemmater.7b03183

data_4002870
_publ_section_title
;
 Highly Effective Carbon Fixation via Catalytic Conversion of CO2 by an
 Acylamide-Containing Metal--Organic Framework
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9256
_journal_paper_doi               10.1021/acs.chemmater.7b03183
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C36 H23 Cu3 N3 O18'
_chemical_formula_weight         976.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7055(3)
_cell_length_b                   39.8841(5)
_cell_length_c                   27.8207(5)
_cell_measurement_reflns_used    1364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.48
_cell_measurement_theta_min      3.71
_cell_volume                     20755.7(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 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-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.245
_diffrn_reflns_theta_min         3.608
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        30
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  30
_diffrn_standards_number         26314
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
 The unit cell contains DMF molecules, which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         10850
_refine_ls_number_restraints     646
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1049P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8263
_reflns_number_total             10850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03183_si_002.cif
_cod_data_source_block           CuL3
_cod_depositor_comments          'Adding full bibliography for 4002870.cif.'
_cod_database_code               4002870
_shelx_shelxl_version_number     2014/8
_exptl_absorpt_special_details
; 
 ? 
;
_shelx_res_checksum              10925
_shelx_hkl_checksum              69479