Concomitant Formation of N-Heterocyclic Carbene-Copper Complexes within a Supramolecular Network in the Self-Assembly of Imidazolium Dicarboxylate with Metal Ions
Jiseul Chun; Il Gu Jung; Hae Jin Kim; Mira Park; Myoung Soo Lah; Seung Uk Son; Inorganic Chemistry 48 (2009) 6353–6355; doi:10.1021/ic900846s

data_4302776
_publ_contact_author_address     'Sungkyunkwan University, Suwon, Korea'
_publ_contact_author_name        'Son, Seung Uk'
_publ_section_title
;
Concomitant Formation of N-Heterocyclic Carbene-Copper Complexes within a
Supramolecular Network in the Self-Assembly of Imidazolium Dicarboxylate
with Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6353
_journal_page_last               6355
_journal_paper_doi               10.1021/ic900846s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C30.5 H34.5 N2.5 O5), 0.25(H2 O)'
_chemical_formula_sum            'C30.5 H35 Cl Cu2 N2.5 O5.25'
_chemical_formula_weight         683.14
_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                 94.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.484(2)
_cell_length_b                   24.008(5)
_cell_length_c                   24.997(5)
_cell_measurement_reflns_used    7726
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.07
_cell_volume                     6273(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      101(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 scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27189
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0968
_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          0.2645
_refine_ls_wR_factor_ref         0.2845
_reflns_number_gt                5056
_reflns_number_total             7726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900846s_si_002_2.cif
_cod_data_source_block           p8_103mo
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C30.50 H35 Cl Cu2 N2.50 O5.25'
_cod_database_code               4302776