A Copper(II) Complex of a New Chiral Tridentate Imidazoline Ligand
Bohnen, Frank M.; Goddard, Richard; Minidis, Alexander B. E.; Alexakis, Alexandre; Pfaltz, Andreas; Acta Crystallographica Section C 53 (1997) 1236–1238; doi:10.1107/S0108270197003673

data_2006464
_publ_section_title
;
 A Copper(II) Complex of a New Chiral Tridentate Imidazoline Ligand
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1236
_journal_page_last               1238
_journal_paper_doi               10.1107/S0108270197003673
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Cl (C39 H41 N5)] P F6, 0.5C H4 O'
_chemical_formula_moiety         'Cu Cl (C39 H41 N5) 1+, (C H4 O)0.5, (P F6) 1-'
_chemical_formula_structural     'Cu Cl (C39 H41 N5) (C H4 O)0.5 (P F6)'
_chemical_formula_sum            'C39.5 H43 Cl Cu F6 N5 O0.5 P'
_chemical_formula_weight         839.75
_chemical_name_systematic
;
{2,6-bis[(4R,5R)-1,3-dimethyl-4,5-diphenylimidazolidin-
2-yl]pyridine-N^1^,N,N^1^'}chloro-copper(II) hexafluorophosphate methanol
solvate
;
_chemical_temperature_decomposition 449
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.636(2)
_cell_length_b                   15.185(3)
_cell_length_c                   17.928(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      9.00
_cell_volume                     3984.5(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1577
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.622
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.196
_refine_ls_R_factor_obs          .059
_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^)+(0.0772P)^2^+1.9156P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .139
_refine_ls_wR_factor_ref         0.179
_reflns_number_observed          2291
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '449
decomp.'. The value '449 decomp.' was changed to '449'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '449
decomp.'. The value '449 decomp.' was changed to '449'.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3984.4(10)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_original_formula_sum        'C39.50 H43 Cl Cu F6 N5 O0.50 P'
_cod_database_code               2006464