#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:34:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179977 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/71/7027194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027194
loop_
_publ_author_name
'Solanki, Nayan K.'
'Wheatley, Andrew E. H.'
'Radojevic, Sanja'
'McPartlin, Mary'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Structural variations in dicopper(I) double helicate complexes
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              521
_journal_paper_doi               10.1039/a809237k
_journal_year                    1999
_chemical_formula_sum            'C64 H70 B2 Cu2 F8 N10 O2'
_chemical_formula_weight         1312.00
_chemical_name_systematic
; 
Bis[2,6-bis-(3-{2,4,6-trimethylphenyl}pyrazol-1-yl)pyridine]dicopper(I)  
ditetrafluoroborate diacetone solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.371(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.430(3)
_cell_length_b                   21.288(3)
_cell_length_c                   14.4499(19)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      10.92
_cell_measurement_theta_min      3.49
_cell_volume                     6279.1(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Theta/2theta
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3914
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.94587
_exptl_absorpt_correction_T_min  0.44317
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.707
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                2108
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809237ksup1.cif
_cod_data_source_block           sy348
_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_H-M      C2/c
_cod_database_code               7027194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-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
Cu1 Cu 0.0000 0.18072(6) 0.2500 0.0430(5) Uani 1 2 d S
Cu2 Cu 0.0000 0.30211(6) 0.2500 0.0410(5) Uani 1 2 d S
N1 N 0.0838(3) 0.2137(3) 0.1698(4) 0.0377(15) Uani 1 1 d .
N2 N -0.0069(3) 0.3081(3) 0.1213(4) 0.0393(16) Uani 1 1 d .
N21 N 0.0325(3) 0.2795(3) 0.0597(4) 0.0407(16) Uani 1 1 d .
N3 N -0.0732(3) 0.1475(3) 0.1733(4) 0.0372(15) Uani 1 1 d .
N31 N -0.1317(3) 0.1506(3) 0.2158(4) 0.0380(15) Uani 1 1 d .
C1 C -0.1813(5) 0.2883(4) 0.0970(7) 0.075(3) Uani 1 1 d .
H1A H -0.2166 0.2735 0.1343 0.113 Uiso 1 1 calc R
H1B H -0.1432 0.2616 0.1073 0.113 Uiso 1 1 calc R
H1C H -0.1953 0.2869 0.0320 0.113 Uiso 1 1 calc R
C2 C -0.2553(5) 0.5003(4) 0.1997(6) 0.073(3) Uani 1 1 d .
H2A H -0.2877 0.5032 0.1490 0.110 Uiso 1 1 calc R
H2B H -0.2376 0.5418 0.2133 0.110 Uiso 1 1 calc R
H2C H -0.2756 0.4838 0.2541 0.110 Uiso 1 1 calc R
C3 C -0.0201(4) 0.4698(4) 0.1259(6) 0.071(3) Uani 1 1 d .
H3A H -0.0196 0.5130 0.1474 0.107 Uiso 1 1 calc R
H3B H -0.0098 0.4687 0.0610 0.107 Uiso 1 1 calc R
H3C H 0.0123 0.4457 0.1618 0.107 Uiso 1 1 calc R
C4 C 0.0325(4) 0.0358(4) 0.1348(5) 0.053(2) Uani 1 1 d .
H4A H 0.0597 -0.0004 0.1227 0.079 Uiso 1 1 calc R
H4B H -0.0103 0.0218 0.1529 0.079 Uiso 1 1 calc R
H4C H 0.0529 0.0606 0.1843 0.079 Uiso 1 1 calc R
C5 C 0.1245(5) 0.1061(5) -0.1635(6) 0.080(3) Uani 1 1 d .
H5A H 0.1108 0.0812 -0.2171 0.119 Uiso 1 1 calc R
H5B H 0.1635 0.0877 -0.1342 0.119 Uiso 1 1 calc R
H5C H 0.1339 0.1487 -0.1830 0.119 Uiso 1 1 calc R
C6 C -0.0982(4) 0.1799(4) -0.0849(6) 0.061(2) Uani 1 1 d .
H6A H -0.0883 0.2084 -0.1349 0.091 Uiso 1 1 calc R
H6B H -0.1124 0.2039 -0.0323 0.091 Uiso 1 1 calc R
H6C H -0.1329 0.1514 -0.1057 0.091 Uiso 1 1 calc R
C11 C 0.1358(3) 0.1786(3) 0.1968(5) 0.0356(18) Uani 1 1 d .
C12 C 0.1898(4) 0.1690(4) 0.1446(5) 0.045(2) Uani 1 1 d .
H12 H 0.2251 0.1439 0.1664 0.054 Uiso 1 1 calc R
C13 C 0.1900(4) 0.1977(4) 0.0593(6) 0.056(2) Uani 1 1 d .
H13 H 0.2258 0.1918 0.0215 0.067 Uiso 1 1 calc R
C14 C 0.1384(4) 0.2351(4) 0.0284(5) 0.048(2) Uani 1 1 d .
H14 H 0.1382 0.2553 -0.0295 0.058 Uiso 1 1 calc R
C15 C 0.0868(4) 0.2414(3) 0.0870(5) 0.0359(18) Uani 1 1 d .
C21 C 0.0140(4) 0.2964(4) -0.0285(5) 0.048(2) Uani 1 1 d .
H21 H 0.0342 0.2838 -0.0828 0.058 Uiso 1 1 calc R
C22 C -0.0390(4) 0.3349(4) -0.0240(5) 0.047(2) Uani 1 1 d .
H22 H -0.0628 0.3533 -0.0740 0.057 Uiso 1 1 calc R
C23 C -0.0508(4) 0.3417(3) 0.0705(5) 0.0422(19) Uani 1 1 d .
C24 C -0.1014(4) 0.3795(3) 0.1138(5) 0.0409(19) Uani 1 1 d .
C25 C -0.1641(4) 0.3549(4) 0.1238(6) 0.051(2) Uani 1 1 d .
C26 C -0.2122(4) 0.3945(4) 0.1546(6) 0.055(2) Uani 1 1 d .
H26 H -0.2542 0.3779 0.1633 0.066 Uiso 1 1 calc R
C27 C -0.2014(4) 0.4578(4) 0.1733(5) 0.048(2) Uani 1 1 d .
C28 C -0.1370(4) 0.4796(4) 0.1671(5) 0.054(2) Uani 1 1 d .
H28 H -0.1277 0.5214 0.1837 0.065 Uiso 1 1 calc R
C29 C -0.0866(4) 0.4421(4) 0.1376(5) 0.046(2) Uani 1 1 d .
C31 C -0.1797(4) 0.1218(4) 0.1620(6) 0.050(2) Uani 1 1 d .
H31 H -0.2240 0.1178 0.1759 0.060 Uiso 1 1 calc R
C32 C -0.1516(4) 0.1004(4) 0.0856(6) 0.053(2) Uani 1 1 d .
H32 H -0.1723 0.0782 0.0363 0.064 Uiso 1 1 calc R
C33 C -0.0842(4) 0.1178(3) 0.0940(5) 0.0401(19) Uani 1 1 d .
C34 C -0.0310(4) 0.1113(3) 0.0266(5) 0.0391(19) Uani 1 1 d .
C35 C 0.0250(4) 0.0752(3) 0.0487(5) 0.044(2) Uani 1 1 d .
C36 C 0.0746(4) 0.0739(4) -0.0146(5) 0.049(2) Uani 1 1 d .
H36 H 0.1121 0.0494 -0.0011 0.059 Uiso 1 1 calc R
C37 C 0.0709(4) 0.1073(4) -0.0962(6) 0.053(2) Uani 1 1 d .
C38 C 0.0142(4) 0.1414(4) -0.1159(5) 0.055(2) Uani 1 1 d .
H38 H 0.0111 0.1644 -0.1714 0.066 Uiso 1 1 calc R
C39 C -0.0386(4) 0.1432(3) -0.0573(5) 0.0425(19) Uani 1 1 d .
C1S C 0.1959(5) 0.5360(5) -0.4397(6) 0.070(3) Uani 1 1 d .
C2S C 0.1587(5) 0.4774(4) -0.4200(6) 0.075(3) Uani 1 1 d .
H2S1 H 0.1857 0.4411 -0.4320 0.113 Uiso 1 1 calc R
H2S2 H 0.1191 0.4758 -0.4595 0.113 Uiso 1 1 calc R
H2S3 H 0.1470 0.4772 -0.3556 0.113 Uiso 1 1 calc R
C3S C 0.1609(6) 0.5966(5) -0.4237(8) 0.104(4) Uani 1 1 d .
H3S1 H 0.1893 0.6314 -0.4383 0.156 Uiso 1 1 calc R
H3S2 H 0.1495 0.5992 -0.3594 0.156 Uiso 1 1 calc R
H3S3 H 0.1214 0.5983 -0.4632 0.156 Uiso 1 1 calc R
O1S O 0.2500(4) 0.5346(4) -0.4688(5) 0.104(3) Uani 1 1 d .
B1 B 0.3588(7) 0.1825(7) 0.2260(9) 0.088(4) Uani 1 1 d U
F1 F 0.4187(6) 0.2135(6) 0.2375(8) 0.071(3) Uiso 0.50 1 d P
F2 F 0.3969(7) 0.2305(6) 0.2107(9) 0.086(4) Uiso 0.50 1 d P
F3 F 0.3441(3) 0.1554(3) 0.1422(4) 0.104(2) Uani 1 1 d .
F4 F 0.3392(10) 0.1421(10) 0.2863(13) 0.053(6) Uiso 0.25 1 d P
F5 F 0.3257(6) 0.1725(7) 0.2966(7) 0.066(3) Uiso 0.50 1 d P
F6 F 0.3094(14) 0.2164(16) 0.269(2) 0.114(9) Uiso 0.25 1 d P
F7 F 0.3142(10) 0.2441(10) 0.2066(15) 0.070(5) Uiso 0.25 1 d P
F8 F 0.4151(8) 0.1295(8) 0.2552(10) 0.213(6) Uiso 0.75 1 d P
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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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'
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
N3 Cu1 N3 137.7(3) . 6_556
N3 Cu1 N1 79.7(2) . 6_556
N3 Cu1 N1 114.0(2) 6_556 6_556
N3 Cu1 N1 114.0(2) . .
N3 Cu1 N1 79.7(2) 6_556 .
N1 Cu1 N1 143.2(3) 6_556 .
N2 Cu2 N2 172.1(4) . 6_556
C11 N1 C15 116.2(6) . .
C11 N1 Cu1 106.9(4) . .
C15 N1 Cu1 132.1(5) . .
C23 N2 N21 106.2(6) . .
C23 N2 Cu2 127.1(5) . .
N21 N2 Cu2 126.7(5) . .
N2 N21 C21 110.2(6) . .
N2 N21 C15 123.2(6) . .
C21 N21 C15 126.6(6) . .
C33 N3 N31 107.0(6) . .
C33 N3 Cu1 139.7(5) . .
N31 N3 Cu1 113.0(4) . .
N3 N31 C31 110.1(6) . .
N3 N31 C11 120.7(6) . 6_556
C31 N31 C11 129.3(6) . 6_556
N1 C11 C12 124.4(6) . .
N1 C11 N31 115.0(6) . 6_556
C12 C11 N31 120.6(7) . 6_556
C11 C12 C13 117.1(7) . .
C12 C13 C14 121.1(7) . .
C13 C14 C15 116.6(7) . .
N1 C15 C14 124.6(7) . .
N1 C15 N21 116.0(6) . .
C14 C15 N21 119.4(7) . .
C22 C21 N21 107.7(7) . .
C21 C22 C23 106.2(7) . .
N2 C23 C22 109.8(6) . .
N2 C23 C24 121.7(7) . .
C22 C23 C24 128.5(7) . .
C25 C24 C29 121.2(7) . .
C25 C24 C23 120.2(7) . .
C29 C24 C23 118.4(7) . .
C26 C25 C24 118.2(7) . .
C26 C25 C1 119.6(8) . .
C24 C25 C1 122.1(7) . .
C27 C26 C25 122.9(8) . .
C26 C27 C28 116.8(7) . .
C26 C27 C2 121.8(8) . .
C28 C27 C2 121.4(8) . .
C29 C28 C27 122.8(8) . .
C28 C29 C24 117.8(7) . .
C28 C29 C3 119.9(7) . .
C24 C29 C3 122.2(7) . .
C32 C31 N31 107.3(7) . .
C31 C32 C33 106.5(7) . .
N3 C33 C32 109.1(7) . .
N3 C33 C34 120.6(7) . .
C32 C33 C34 130.1(7) . .
C39 C34 C35 121.6(7) . .
C39 C34 C33 117.7(7) . .
C35 C34 C33 120.7(6) . .
C36 C35 C34 118.0(7) . .
C36 C35 C4 118.7(7) . .
C34 C35 C4 123.1(7) . .
C37 C36 C35 122.4(8) . .
C36 C37 C38 117.5(8) . .
C36 C37 C5 122.2(8) . .
C38 C37 C5 120.2(8) . .
C37 C38 C39 123.3(7) . .
C34 C39 C38 117.0(7) . .
C34 C39 C6 123.3(7) . .
C38 C39 C6 119.7(7) . .
O1S C1S C2S 122.0(10) . .
O1S C1S C3S 121.9(11) . .
C2S C1S C3S 116.1(9) . .
F5 B1 F2 127.4(14) . .
F5 B1 F4 32.7(9) . .
F2 B1 F4 146.3(15) . .
F5 B1 F6 46.5(13) . .
F2 B1 F6 96.7(18) . .
F4 B1 F6 78.2(17) . .
F5 B1 F1 118.6(12) . .
F2 B1 F1 29.0(7) . .
F4 B1 F1 121.9(14) . .
F6 B1 F1 110.2(16) . .
F5 B1 F3 122.7(12) . .
F2 B1 F3 106.9(12) . .
F4 B1 F3 104.6(14) . .
F6 B1 F3 118.4(16) . .
F1 B1 F3 117.8(11) . .
F5 B1 F7 87.7(12) . .
F2 B1 F7 70.8(12) . .
F4 B1 F7 117.8(16) . .
F6 B1 F7 41.5(14) . .
F1 B1 F7 96.9(13) . .
F3 B1 F7 95.0(11) . .
F5 B1 F8 94.0(12) . .
F2 B1 F8 99.4(12) . .
F4 B1 F8 66.9(13) . .
F6 B1 F8 137.8(19) . .
F1 B1 F8 72.2(10) . .
F3 B1 F8 93.6(10) . .
F7 B1 F8 168.5(13) . .
F2 F1 B1 68.5(17) . .
F1 F2 B1 82.5(19) . .
F5 F4 B1 71(2) . .
F5 F4 F6 20.5(18) . .
B1 F4 F6 53.7(13) . .
F5 F4 F8 125(2) . .
B1 F4 F8 66.8(12) . .
F6 F4 F8 116.3(16) . .
F4 F5 F6 146(3) . .
F4 F5 B1 76(2) . .
F6 F5 B1 73.8(18) . .
F5 F6 F7 139(3) . .
F5 F6 B1 59.7(18) . .
F7 F6 B1 80(2) . .
F5 F6 F4 13.7(12) . .
F7 F6 F4 125(3) . .
B1 F6 F4 48.1(13) . .
F6 F7 B1 59.0(19) . .
F4 F8 B1 46.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.956(6) .
Cu1 N3 1.956(6) 6_556
Cu1 N1 2.221(6) 6_556
Cu1 N1 2.221(6) .
Cu1 Cu2 2.5840(19) .
Cu2 N2 1.863(6) .
Cu2 N2 1.863(6) 6_556
N1 C11 1.343(9) .
N1 C15 1.337(9) .
N2 C23 1.343(9) .
N2 N21 1.367(8) .
N21 C21 1.362(9) .
N21 C15 1.418(9) .
N3 C33 1.320(8) .
N3 N31 1.366(8) .
N31 C31 1.369(9) .
N31 C11 1.403(9) 6_556
C1 C25 1.509(11) .
C2 C27 1.488(10) .
C3 C29 1.497(11) .
C4 C35 1.503(10) .
C5 C37 1.495(11) .
C6 C39 1.488(11) .
C11 C12 1.378(10) .
C11 N31 1.403(9) 6_556
C12 C13 1.376(11) .
C13 C14 1.381(11) .
C14 C15 1.386(10) .
C21 C22 1.361(10) .
C22 C23 1.404(10) .
C23 C24 1.468(10) .
C24 C25 1.397(11) .
C24 C29 1.408(11) .
C25 C26 1.383(11) .
C26 C27 1.388(11) .
C27 C28 1.401(11) .
C28 C29 1.384(11) .
C31 C32 1.346(10) .
C32 C33 1.426(10) .
C33 C34 1.496(10) .
C34 C39 1.393(10) .
C34 C35 1.405(10) .
C35 C36 1.393(10) .
C36 C37 1.376(10) .
C37 C38 1.386(11) .
C38 C39 1.398(10) .
C1S O1S 1.200(10) .
C1S C2S 1.494(13) .
C1S C3S 1.497(14) .
B1 F5 1.265(16) .
B1 F2 1.310(17) .
B1 F4 1.30(2) .
B1 F6 1.41(3) .
B1 F1 1.396(17) .
B1 F3 1.363(13) .
B1 F7 1.62(2) .
B1 F8 1.65(2) .
F1 F2 0.681(15) .
F4 F5 0.72(2) .
F4 F6 1.71(4) .
F4 F8 1.65(2) .
F5 F6 1.06(3) .
F6 F7 1.09(3) .
