Synthesis and reactivity of copper(I) complexes containing a bis(imidazolin-2-imine) pincer ligand.
Petrovic, Dejan; Bannenberg, Thomas; Randoll, Sören; Jones, Peter G.; Tamm, Matthias; Dalton transactions (Cambridge, England : 2003)  (2007) 2812–2822; doi:10.1039/b703183a

data_7005566
_publ_section_title
;
 Synthesis and reactivity of copper(I) complexes containing a
 bis(imidazolin-2-imine) pincer ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2812
_journal_page_last               2822
_journal_paper_doi               10.1039/b703183a
_journal_year                    2007
_chemical_formula_moiety         'C30 H48 Cu N7 O3, C3 H6 O, F6 P'
_chemical_formula_sum            'C33 H54 Cu F6 N7 O4 P'
_chemical_formula_weight         821.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.1268(3)
_cell_angle_beta                 81.5051(3)
_cell_angle_gamma                74.4997(5)
_cell_formula_units_Z            4
_cell_length_a                   9.3457(1)
_cell_length_b                   16.0642(1)
_cell_length_c                   28.0336(2)
_cell_measurement_reflns_used    14279
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.47
_cell_volume                     4009.85(6)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'applied during the scaling procedure by DENZO; Nonius, 2001b'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment
'Free hydrogen carbonates, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         14678
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+5.6590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                12242
_reflns_number_total             14678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703183a.txt
_cod_data_source_block           dpet8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7005566