#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005825.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_7005825
loop_
_publ_author_name
'Brown, Eric C.'
'Johnson, Brandon'
'Palavicini, Sara'
'Kucera, Benjamin E.'
'Casella, Luigi'
'Tolman, William B.'
_publ_section_title
;
 Modular syntheses of multidentate ligands with variable N-donors:
 applications to tri- and tetracopper(I) complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3035
_journal_page_last               3042
_journal_paper_doi               10.1039/B705806C
_journal_year                    2007
_chemical_formula_moiety         'C18 H36 Cu N4, F6 P'
_chemical_formula_sum            'C18 H36 Cu F6 N4 P'
_chemical_formula_weight         517.02
_chemical_name_common            '04305-complex 19'
_chemical_name_systematic
;
?
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5564(5)
_cell_length_b                   13.5564(5)
_cell_length_c                   13.5564(5)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     2491.34(16)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            1472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.6356
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
'Flack H D (1983), 636 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1340
_reflns_number_total             1472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B705806C.txt
_cod_data_source_block           04305a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 
;
_cod_original_sg_symbol_H-M      P2(1)3
_cod_database_code               7005825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49991(1) 0.49991(1) 0.49991(1) 0.0253(1) Uani 1 3 d S . .
N1 N 0.40514(11) 0.40514(11) 0.40514(11) 0.0309(6) Uani 1 3 d S . .
C1 C 0.46378(15) 0.31545(14) 0.39280(15) 0.0359(4) Uani 1 1 d . . .
H1A H 0.5100 0.3243 0.3370 0.043 Uiso 1 1 calc R . .
H1B H 0.4195 0.2597 0.3767 0.043 Uiso 1 1 calc R . .
C2 C 0.52223(15) 0.29096(13) 0.48624(15) 0.0370(4) Uani 1 1 d . . .
H2A H 0.4764 0.2698 0.5390 0.044 Uiso 1 1 calc R . .
H2B H 0.5682 0.2359 0.4727 0.044 Uiso 1 1 calc R . .
N2 N 0.57831(11) 0.37819(11) 0.51924(11) 0.0304(3) Uani 1 1 d . . .
C3 C 0.66641(15) 0.36798(15) 0.54836(16) 0.0383(5) Uani 1 1 d . . .
H3A H 0.6961 0.3047 0.5441 0.046 Uiso 1 1 calc R . .
C4 C 0.72522(15) 0.45116(15) 0.58897(18) 0.0436(5) Uani 1 1 d . . .
H4A H 0.6856 0.5130 0.5822 0.052 Uiso 1 1 calc R . .
C5 C 0.82141(19) 0.4642(2) 0.5320(2) 0.0675(8) Uani 1 1 d . . .
H5A H 0.8594 0.5185 0.5609 0.101 Uiso 1 1 calc R . .
H5B H 0.8066 0.4793 0.4629 0.101 Uiso 1 1 calc R . .
H5C H 0.8600 0.4032 0.5356 0.101 Uiso 1 1 calc R . .
C6 C 0.74440(19) 0.43304(19) 0.69862(19) 0.0589(7) Uani 1 1 d . . .
H6A H 0.7805 0.4892 0.7264 0.088 Uiso 1 1 calc R . .
H6B H 0.7836 0.3728 0.7066 0.088 Uiso 1 1 calc R . .
H6C H 0.6814 0.4255 0.7332 0.088 Uiso 1 1 calc R . .
P1 P 0.2480(2) 0.2547(2) 0.7464(2) 0.0405(7) Uani 0.33333 1 d PD A -1
F1 F 0.3179(5) 0.1855(7) 0.8093(8) 0.0632(9) Uani 0.33333 1 d PD A -1
F6 F 0.1773(5) 0.3252(6) 0.6842(7) 0.0632(9) Uani 0.33333 1 d PD A -1
F2 F 0.255(2) 0.1811(9) 0.6556(5) 0.075(3) Uani 0.33333 1 d PD A -1
F3 F 0.1547(4) 0.1962(12) 0.7857(16) 0.072(2) Uani 0.33333 1 d PD A -1
F5 F 0.241(2) 0.3293(8) 0.8363(6) 0.075(3) Uani 0.33333 1 d PD A -1
F4 F 0.3414(4) 0.3127(13) 0.7053(17) 0.072(2) Uani 0.33333 1 d PD A -1
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'
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
_geom_angle_publ_flag
N2 Cu1 N2 119.111(14) . 9 ?
N2 Cu1 N2 119.113(14) . 5 ?
N2 Cu1 N2 119.111(14) 9 5 ?
N2 Cu1 N1 84.56(4) . . ?
N2 Cu1 N1 84.56(4) 9 . ?
N2 Cu1 N1 84.56(4) 5 . ?
C1 N1 C1 114.78(9) . 9 ?
C1 N1 C1 114.78(9) . 5 ?
C1 N1 C1 114.78(9) 9 5 ?
C1 N1 Cu1 103.43(12) . . ?
C1 N1 Cu1 103.43(12) 9 . ?
C1 N1 Cu1 103.43(12) 5 . ?
N1 C1 C2 111.54(16) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 110.12(15) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C3 N2 C2 119.56(16) . . ?
C3 N2 Cu1 129.72(14) . . ?
C2 N2 Cu1 110.56(11) . . ?
N2 C3 C4 122.59(18) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 111.0(2) . . ?
C3 C4 C6 109.23(19) . . ?
C5 C4 C6 111.4(2) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C6 C4 H4A 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 P1 F3 89.94(19) . . ?
F1 P1 F5 90.03(19) . . ?
F3 P1 F5 90.67(19) . . ?
F1 P1 F2 90.61(19) . . ?
F3 P1 F2 89.51(19) . . ?
F5 P1 F2 179.34(18) . . ?
F1 P1 F4 90.3(2) . . ?
F3 P1 F4 179.1(2) . . ?
F5 P1 F4 90.18(19) . . ?
F2 P1 F4 89.65(19) . . ?
F1 P1 F6 179.3(3) . . ?
F3 P1 F6 89.88(19) . . ?
F5 P1 F6 89.29(19) . . ?
F2 P1 F6 90.07(19) . . ?
F4 P1 F6 89.87(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9802(15) . ?
Cu1 N2 1.9802(15) 9 ?
Cu1 N2 1.9803(15) 5 ?
Cu1 N1 2.225(3) . ?
N1 C1 1.462(2) . ?
N1 C1 1.462(2) 9 ?
N1 C1 1.462(2) 5 ?
C1 C2 1.530(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.475(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C3 1.265(3) . ?
C3 C4 1.487(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.526(3) . ?
C4 C6 1.529(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P1 F1 1.584(2) . ?
P1 F3 1.586(3) . ?
P1 F5 1.586(3) . ?
P1 F2 1.587(3) . ?
P1 F4 1.590(3) . ?
P1 F6 1.595(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 -11.89(9) . . . . ?
N2 Cu1 N1 C1 -131.88(9) 9 . . . ?
N2 Cu1 N1 C1 108.12(9) 5 . . . ?
N2 Cu1 N1 C1 108.12(9) . . . 9 ?
N2 Cu1 N1 C1 -11.88(9) 9 . . 9 ?
N2 Cu1 N1 C1 -131.88(9) 5 . . 9 ?
N2 Cu1 N1 C1 -131.88(9) . . . 5 ?
N2 Cu1 N1 C1 108.12(9) 9 . . 5 ?
N2 Cu1 N1 C1 -11.88(9) 5 . . 5 ?
C1 N1 C1 C2 -76.4(3) 9 . . . ?
C1 N1 C1 C2 147.39(19) 5 . . . ?
Cu1 N1 C1 C2 35.48(15) . . . . ?
N1 C1 C2 N2 -51.2(2) . . . . ?
C1 C2 N2 C3 -137.4(2) . . . . ?
C1 C2 N2 Cu1 38.41(18) . . . . ?
N2 Cu1 N2 C3 -118.69(18) 9 . . . ?
N2 Cu1 N2 C3 80.0(2) 5 . . . ?
N1 Cu1 N2 C3 160.63(19) . . . . ?
N2 Cu1 N2 C2 66.10(15) 9 . . . ?
N2 Cu1 N2 C2 -95.25(12) 5 . . . ?
N1 Cu1 N2 C2 -14.57(12) . . . . ?
C2 N2 C3 C4 -175.78(19) . . . . ?
Cu1 N2 C3 C4 9.4(3) . . . . ?
N2 C3 C4 C5 -124.2(2) . . . . ?
N2 C3 C4 C6 112.5(2) . . . . ?
