Syntheses and structures of thermally stable diketiminato complexes of gold and copper.
Carrera, Nora; Savjani, Nicky; Simpson, Jason; Hughes, David L.; Bochmann, Manfred; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1016–1019; doi:10.1039/c0dt01422b

data_7014986
_publ_section_title
;
 Syntheses and structures of thermally stable diketiminato complexes of
 gold and copper.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1039/c0dt01422b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C57 H37 F18 N2 P2 CU, C4.4'
_chemical_formula_structural
'[Cu(PPh3)2{HC(C(CF3)NC6H3(CF3)2)2}].ca 0.7(C6H14)'
_chemical_formula_sum            'C61.4 H37 Cu F18 N2 P2'
_chemical_formula_weight         1270.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2547(5)
_cell_length_b                   20.3882(5)
_cell_length_c                   14.5824(4)
_cell_measurement_reflns_used    14767
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      29.9991
_cell_measurement_theta_min      3.3765
_cell_volume                     5621.6(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45449
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.157
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4561
_reflns_number_total             6449
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0DT01422B.TXT
_cod_data_source_block           4
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C61.40 H37 Cu F18 N2 P2'
_cod_database_code               7014986