A 3-D diamondoid MOF catalyst based on in situ generated [Cu(L)2] N-heterocyclic carbene (NHC) linkers: hydroboration of CO2
Alexandre Burgun; Rachel S. Crees; Marcus L. Cole; Christian J. Doonan; Christopher J. Sumby; Chem.Commun. 50 (2014) 11760–; doi:10.1039/C4cc04761C

data_7115696
_publ_section_title
;
 A 3-D diamondoid MOF catalyst based on in situ generated [Cu(L)2]
 N-heterocyclic carbene (NHC) linkers: hydroboration of CO2
;
_journal_name_full               Chem.Commun.
_journal_page_first              11760
_journal_paper_doi               10.1039/C4cc04761C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C68 H40 Cu2 N8 O17 Zn4'
_chemical_formula_weight         1629.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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            8
_cell_length_a                   28.1305(9)
_cell_length_b                   26.1877(8)
_cell_length_c                   28.1745(17)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1041
_cell_measurement_theta_min      2.4380
_cell_volume                     20755.4(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
  1 omega  -54.00   56.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463  -19.0000  150.0000 110

  2 omega  -17.00   24.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -99.0000 -150.0000 41

  3 omega  -97.00  -70.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276 -179.0000   90.0000 27

  4 omega  -40.00   25.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276   57.0000   30.0000 65

  5 omega   -3.00   88.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463   57.0000  150.0000 91

  6 omega   34.00   59.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463  179.0000   30.0000 25

  7 omega  -94.00  -22.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -19.0000 -150.0000 72

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82513
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.3724
_reflns_number_gt                6663
_reflns_number_total             12708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04761c2.cif
_cod_data_source_block           abc7_sqd
_cod_original_sg_symbol_H-M      Ibca
_cod_database_code               7115696