Cu2O: A Versatile Reagent for Base-Free Direct Synthesis of NHC-Copper Complexes and Decoration of 3D-MOF with Coordinatively Unsaturated NHC-Copper Species
Chun, Jiseul; Lee, Han Sol; Jung, Il Gu; Lee, Soon Won; Kim, Hae Jin; Son, Seung Uk; Organometallics 29 (2010) 1518–; doi:10.1021/om900768w

data_4067282
_publ_section_title
;
 Cu2O: A Versatile Reagent for Base-Free Direct Synthesis of NHC-Copper
 Complexes and Decoration of 3D-MOF with Coordinatively Unsaturated
 NHC-Copper Species
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1518
_journal_paper_doi               10.1021/om900768w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C58 H70 Ce N4 O8, N O3'
_chemical_formula_sum            'C58 H70 Ce N5 O11'
_chemical_formula_weight         1153.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.458(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.868(4)
_cell_length_b                   25.174(6)
_cell_length_c                   22.523(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8338(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30887
_diffrn_reflns_theta_full        20.69
_diffrn_reflns_theta_max         20.69
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00175(16)
_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   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5813
_reflns_number_total             8508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900768w_si_001.cif
_cod_data_source_block           ce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4067282