Dinuclear Copper(I) Complexes of Phenanthrolinyl-Functionalized NHC Ligands
Liu, Bo; Chen, Congyan; Zhang, Yuejiao; Liu, Xiaolong; Chen, Wanzhi; Organometallics 32 (2013) 5451–; doi:10.1021/om400738c

data_4081637
_publ_section_title
;
 Dinuclear Copper(I) Complexes of Phenanthrolinyl-Functionalized NHC
 Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5451
_journal_paper_doi               10.1021/om400738c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C42 H42 Cu2 F12 N10 P2'
_chemical_formula_weight         1103.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0889(4)
_cell_length_b                   15.2534(3)
_cell_length_c                   20.5155(5)
_cell_measurement_reflns_used    14007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4813
_cell_measurement_theta_min      2.9732
_cell_volume                     4721.04(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50905
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7280
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     819
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+20.6165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2514
_reflns_number_gt                6540
_reflns_number_total             8314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400738c_si_002.cif
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4081637