#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212240
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 Host--guest chemistry of a chiral Schiff base copper(ii) complex: can
 chiral information be transferred to the guest cation?
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1764
_journal_paper_doi               10.1039/b922929a
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C24 H28 Cu N2 O4), F6 P, H4 N'
_chemical_formula_sum            'C48 H60 Cu2 F6 N5 O8 P'
_chemical_formula_weight         1107.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 108.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.248(3)
_cell_length_b                   17.705(4)
_cell_length_c                   9.7119(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2318.4(9)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27866
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6989
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+1.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                6836
_reflns_number_total             6989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922929a.txt
_cod_data_source_block           gq78
_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_Hall     C2y
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7212240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.070141(9) 0.29097(2) 0.677168(14) 0.01444(4) Uani 1 1 d .
N1 N 0.15189(12) 0.36486(11) 0.62621(18) 0.0166(3) Uani 1 1 d .
N2 N 0.13667(12) 0.21741(10) 0.59591(17) 0.0164(3) Uani 1 1 d .
O1 O -0.11477(12) 0.43665(9) 0.85493(18) 0.0214(3) Uani 1 1 d .
O2 O -0.00277(12) 0.36285(10) 0.74270(18) 0.0197(3) Uani 1 1 d .
O3 O 0.00295(12) 0.21816(9) 0.75194(16) 0.0174(3) Uani 1 1 d .
O4 O -0.11040(12) 0.14337(9) 0.86294(17) 0.0215(3) Uani 1 1 d .
C1 C -0.23863(18) 0.41388(15) 0.9626(3) 0.0274(4) Uani 1 1 d .
H1A H -0.2741 0.3825 0.8788 0.041 Uiso 1 1 calc R
H1B H -0.2864 0.4374 1.0027 0.041 Uiso 1 1 calc R
H1C H -0.1927 0.3823 1.0373 0.041 Uiso 1 1 calc R
C4 C 0.00406(17) 0.43652(12) 0.7371(2) 0.0165(4) Uani 1 1 d .
C2 C -0.18117(15) 0.47460(13) 0.9151(2) 0.0202(4) Uani 1 1 d .
H2A H -0.2268 0.5077 0.8412 0.024 Uiso 1 1 calc R
H2B H -0.1436 0.5060 0.9993 0.024 Uiso 1 1 calc R
C3 C -0.05769(15) 0.47997(13) 0.7971(2) 0.0174(4) Uani 1 1 d .
C5 C 0.06939(14) 0.47557(15) 0.67900(19) 0.0169(4) Uani 1 1 d .
C6 C 0.06953(14) 0.55530(16) 0.6778(2) 0.0198(5) Uani 1 1 d .
H6A H 0.1118 0.5814 0.6357 0.024 Uiso 1 1 calc R
C7 C 0.00893(17) 0.59613(13) 0.7372(2) 0.0222(4) Uani 1 1 d .
H7A H 0.0103 0.6498 0.7371 0.027 Uiso 1 1 calc R
C8 C -0.05447(16) 0.55745(13) 0.7973(3) 0.0208(4) Uani 1 1 d .
H8A H -0.0957 0.5852 0.8388 0.025 Uiso 1 1 calc R
C9 C 0.14079(15) 0.43700(12) 0.6284(2) 0.0168(3) Uani 1 1 d .
H9A H 0.1834 0.4673 0.5935 0.020 Uiso 1 1 calc R
C10 C 0.23513(10) 0.32847(8) 0.59274(16) 0.0170(2) Uani 1 1 d .
H10A H 0.2866 0.3154 0.6874 0.020 Uiso 1 1 calc R
C11 C 0.28515(16) 0.37481(15) 0.5058(2) 0.0231(4) Uani 1 1 d .
H11A H 0.3115 0.4221 0.5585 0.028 Uiso 1 1 calc R
H11B H 0.2364 0.3884 0.4105 0.028 Uiso 1 1 calc R
C12 C 0.36985(12) 0.32905(10) 0.4824(2) 0.0266(3) Uani 1 1 d .
H12A H 0.4008 0.3586 0.4219 0.032 Uiso 1 1 calc R
H12B H 0.4211 0.3194 0.5776 0.032 Uiso 1 1 calc R
C13 C 0.33257(14) 0.25424(10) 0.4081(2) 0.0287(3) Uani 1 1 d .
H13A H 0.3894 0.2251 0.3983 0.034 Uiso 1 1 calc R
H13B H 0.2862 0.2641 0.3091 0.034 Uiso 1 1 calc R
C14 C 0.27986(16) 0.20742(15) 0.4929(3) 0.0247(4) Uani 1 1 d .
H14A H 0.2531 0.1606 0.4386 0.030 Uiso 1 1 calc R
H14B H 0.3273 0.1931 0.5886 0.030 Uiso 1 1 calc R
C15 C 0.19556(10) 0.25401(8) 0.51407(16) 0.0167(2) Uani 1 1 d .
H15A H 0.1491 0.2670 0.4154 0.020 Uiso 1 1 calc R
C16 C 0.12942(16) 0.14545(12) 0.6054(2) 0.0186(4) Uani 1 1 d .
H16A H 0.1673 0.1153 0.5619 0.022 Uiso 1 1 calc R
C17 C 0.06860(13) 0.10613(15) 0.67667(19) 0.0168(4) Uani 1 1 d .
C18 C 0.00768(16) 0.14472(12) 0.7421(2) 0.0154(3) Uani 1 1 d .
C19 C -0.05313(16) 0.10100(13) 0.8032(2) 0.0174(4) Uani 1 1 d .
C20 C -0.05037(17) 0.02264(13) 0.8013(2) 0.0216(4) Uani 1 1 d .
H20A H -0.0908 -0.0060 0.8429 0.026 Uiso 1 1 calc R
C21 C 0.01272(18) -0.01400(13) 0.7374(2) 0.0232(4) Uani 1 1 d .
H21A H 0.0153 -0.0676 0.7373 0.028 Uiso 1 1 calc R
C22 C 0.06972(15) 0.02589(17) 0.6761(2) 0.0209(5) Uani 1 1 d .
H22A H 0.1110 0.0000 0.6321 0.025 Uiso 1 1 calc R
C23 C -0.17774(16) 0.10391(13) 0.9204(2) 0.0218(4) Uani 1 1 d .
H23A H -0.1406 0.0702 1.0008 0.026 Uiso 1 1 calc R
H23B H -0.2243 0.0728 0.8435 0.026 Uiso 1 1 calc R
C24 C -0.23346(17) 0.16203(15) 0.9747(2) 0.0253(4) Uani 1 1 d .
H24A H -0.1864 0.1940 1.0474 0.038 Uiso 1 1 calc R
H24B H -0.2778 0.1368 1.0192 0.038 Uiso 1 1 calc R
H24C H -0.2727 0.1934 0.8932 0.038 Uiso 1 1 calc R
N3 N 0.0000 0.2934(2) 1.0000 0.0237(3) Uani 1 2 d SD
H3A H 0.0042(17) 0.2640(11) 0.927(2) 0.028 Uiso 1 1 d D
H3B H 0.0539(13) 0.3220(11) 1.036(2) 0.028 Uiso 1 1 d D
P1 P 0.5000 0.29112(7) 1.0000 0.02292(8) Uani 1 2 d S
F1 F 0.42306(12) 0.35499(10) 0.91805(19) 0.0399(4) Uani 1 1 d .
F2 F 0.45490(8) 0.29105(16) 1.13050(12) 0.0426(2) Uani 1 1 d .
F3 F 0.42238(16) 0.22759(12) 0.9194(2) 0.0524(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O3 85.84(4) . .
O2 Cu1 N1 94.23(8) . .
O3 Cu1 N1 172.33(7) . .
O2 Cu1 N2 175.58(8) . .
O3 Cu1 N2 94.25(8) . .
N1 Cu1 N2 86.28(5) . .
C9 N1 C10 123.25(17) . .
C9 N1 Cu1 125.71(15) . .
C10 N1 Cu1 110.92(12) . .
C16 N2 C15 123.12(18) . .
C16 N2 Cu1 125.48(16) . .
C15 N2 Cu1 111.36(12) . .
C3 O1 C2 117.74(18) . .
C4 O2 Cu1 127.12(15) . .
C18 O3 Cu1 127.39(15) . .
C19 O4 C23 117.57(19) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C4 C5 124.7(2) . .
O2 C4 C3 117.1(2) . .
C5 C4 C3 118.1(2) . .
O1 C2 C1 106.61(19) . .
O1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
O1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
O1 C3 C8 125.8(2) . .
O1 C3 C4 113.2(2) . .
C8 C3 C4 121.0(2) . .
C6 C5 C4 119.6(2) . .
C6 C5 C9 118.0(2) . .
C4 C5 C9 122.3(3) . .
C7 C6 C5 121.0(2) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C6 C7 C8 119.3(2) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C3 C8 C7 120.8(2) . .
C3 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
N1 C9 C5 125.5(2) . .
N1 C9 H9A 117.2 . .
C5 C9 H9A 117.2 . .
N1 C10 C11 116.36(15) . .
N1 C10 C15 107.00(12) . .
C11 C10 C15 110.57(13) . .
N1 C10 H10A 107.5 . .
C11 C10 H10A 107.5 . .
C15 C10 H10A 107.5 . .
C10 C11 C12 109.42(19) . .
C10 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
C10 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
C13 C12 C11 111.13(15) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 112.00(16) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 109.00(19) . .
C15 C14 H14A 109.9 . .
C13 C14 H14A 109.9 . .
C15 C14 H14B 109.9 . .
C13 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
N2 C15 C14 116.36(16) . .
N2 C15 C10 106.83(12) . .
C14 C15 C10 110.66(14) . .
N2 C15 H15A 107.5 . .
C14 C15 H15A 107.5 . .
C10 C15 H15A 107.5 . .
N2 C16 C17 125.8(2) . .
N2 C16 H16A 117.1 . .
C17 C16 H16A 117.1 . .
C18 C17 C22 119.8(2) . .
C18 C17 C16 122.2(3) . .
C22 C17 C16 118.0(2) . .
O3 C18 C17 124.7(2) . .
O3 C18 C19 117.2(2) . .
C17 C18 C19 118.1(2) . .
O4 C19 C20 125.2(2) . .
O4 C19 C18 113.9(2) . .
C20 C19 C18 120.9(2) . .
C19 C20 C21 119.5(2) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C22 C21 C20 121.0(2) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C21 C22 C17 120.8(2) . .
C21 C22 H22A 119.6 . .
C17 C22 H22A 119.6 . .
O4 C23 C24 107.44(19) . .
O4 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
O4 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
H3A N3 H3B 111.7(18) . .
F3 P1 F3 90.25(18) 2_657 .
F3 P1 F2 89.76(12) 2_657 2_657
F3 P1 F2 90.17(12) . 2_657
F3 P1 F2 90.17(12) 2_657 .
F3 P1 F2 89.76(12) . .
F2 P1 F2 179.9(2) 2_657 .
F3 P1 F1 89.96(7) 2_657 2_657
F3 P1 F1 179.30(15) . 2_657
F2 P1 F1 90.49(11) 2_657 2_657
F2 P1 F1 89.57(11) . 2_657
F3 P1 F1 179.30(15) 2_657 .
F3 P1 F1 89.96(7) . .
F2 P1 F1 89.57(11) 2_657 .
F2 P1 F1 90.49(11) . .
F1 P1 F1 89.83(14) 2_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.8792(17) .
Cu1 O3 1.8855(17) .
Cu1 N1 1.9199(18) .
Cu1 N2 1.9238(18) .
N1 C9 1.288(3) .
N1 C10 1.475(2) .
N2 C16 1.284(3) .
N2 C15 1.479(2) .
O1 C3 1.364(3) .
O1 C2 1.430(3) .
O2 C4 1.310(3) .
O3 C18 1.307(2) .
O4 C19 1.368(3) .
O4 C23 1.437(3) .
C1 C2 1.511(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C4 C5 1.415(3) .
C4 C3 1.427(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C8 1.372(3) .
C5 C6 1.412(3) .
C5 C9 1.438(3) .
C6 C7 1.386(3) .
C6 H6A 0.9500 .
C7 C8 1.403(3) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.511(3) .
C10 C15 1.5364(19) .
C10 H10A 1.0000 .
C11 C12 1.530(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.520(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.526(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.525(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 1.0000 .
C16 C17 1.450(3) .
C16 H16A 0.9500 .
C17 C18 1.407(3) .
C17 C22 1.421(3) .
C18 C19 1.426(3) .
C19 C20 1.388(3) .
C20 C21 1.405(4) .
C20 H20A 0.9500 .
C21 C22 1.351(4) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.496(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N3 H3A 0.897(15) .
N3 H3B 0.891(15) .
P1 F3 1.594(2) 2_657
P1 F3 1.594(2) .
P1 F2 1.5956(10) 2_657
P1 F2 1.5956(10) .
P1 F1 1.5969(19) 2_657
P1 F1 1.5969(19) .
