#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:35:51 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702842.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_7702842
loop_
_publ_author_name
'Liu, Huizhang'
'José Calhorda, Maria'
'Drew, Michael G. B.'
'Félix, Vitor'
'Novosad, Josef'
'Veiros, Luís F.'
'Fabrizi de Biani, Fabrizia'
'Zanello, Piero'
_publ_section_title
;
 New Cu(i) and Ag(i) binuclear complexes containing the dppa ligand
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4365
_journal_paper_doi               10.1039/B205922N
_journal_year                    2002
_chemical_formula_sum            'C72 H63 Cu F12 N3 O6 P8'
_chemical_formula_weight         1605.55
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                   15.857(22)
_cell_length_b                   15.857(22)
_cell_length_c                   33.280(41)
_cell_measurement_temperature    293(2)
_cell_volume                     8368(19)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19175
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   'No absorption correction'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3284
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.3151
_reflns_number_gt                3149
_reflns_number_total             7424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205922n.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P42/n
_cod_database_code               7702842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.7500 0.2500 0.12808(3) 0.0582(4) Uani 1 d S
O2 O 0.6508(3) 0.3243(3) 0.12925(13) 0.0643(13) Uani 1 d .
P3 P 0.63994(13) 0.41032(12) 0.14682(6) 0.0654(6) Uani 1 d .
N4 N 0.7282(4) 0.4645(4) 0.14777(16) 0.0659(16) Uani 1 d .
HN4 H 0.7307 0.5125 0.1359 0.079 Uiso 1 calc R
P5 P 0.81352(13) 0.42726(12) 0.17165(5) 0.0620(6) Uani 1 d .
O6 O 0.8078(3) 0.3334(3) 0.17211(13) 0.0684(14) Uani 1 d .
O7 O 0.8076(3) 0.3196(3) 0.08059(13) 0.0719(14) Uani 1 d .
P8 P 0.81917(12) 0.31555(13) 0.03663(6) 0.0646(6) Uani 1 d .
N9 N 0.7500 0.2500 0.0149(2) 0.061(2) Uani 1 d SD
HN9 H 0.7500 0.2500 -0.0108(4) 0.09(4) Uiso 1 d SD
C11 C 0.6049(5) 0.4041(5) 0.1977(2) 0.074(2) Uani 1 d .
C12 C 0.5922(8) 0.3279(7) 0.2142(3) 0.131(4) Uani 1 d .
H12 H 0.5988 0.2802 0.1983 0.157 Uiso 1 calc R
C13 C 0.5692(12) 0.3177(8) 0.2548(4) 0.189(7) Uani 1 d .
H13 H 0.5628 0.2638 0.2654 0.227 Uiso 1 calc R
C14 C 0.5562(6) 0.3865(8) 0.2784(3) 0.162(6) Uani 1 d .
H14 H 0.5400 0.3807 0.3051 0.195 Uiso 1 calc R
C15 C 0.5678(6) 0.4645(8) 0.2617(3) 0.143(5) Uani 1 d R
H15 H 0.5595 0.5124 0.2773 0.171 Uiso 1 calc R
C16 C 0.5923(6) 0.4733(6) 0.2212(3) 0.098(3) Uani 1 d .
H16 H 0.5999 0.5268 0.2104 0.117 Uiso 1 calc R
C21 C 0.5721(5) 0.4725(5) 0.1175(3) 0.074(2) Uani 1 d .
C22 C 0.5924(7) 0.4841(7) 0.0776(3) 0.116(3) Uani 1 d .
H22 H 0.6419 0.4597 0.0681 0.140 Uiso 1 calc R
C23 C 0.5427(11) 0.5309(9) 0.0501(5) 0.166(6) Uani 1 d .
H23 H 0.5589 0.5383 0.0235 0.199 Uiso 1 calc R
C25 C 0.4457(10) 0.5529(10) 0.1016(7) 0.174(7) Uani 1 d .
H25 H 0.3946 0.5760 0.1097 0.209 Uiso 1 calc R
C24 C 0.4725(13) 0.5631(11) 0.0643(6) 0.166(7) Uani 1 d .
H24 H 0.4395 0.5952 0.0470 0.199 Uiso 1 calc R
C26 C 0.4964(7) 0.5060(8) 0.1293(4) 0.132(4) Uani 1 d .
H26 H 0.4777 0.4982 0.1555 0.158 Uiso 1 calc R
C31 C 0.8093(5) 0.4675(5) 0.2221(2) 0.066(2) Uani 1 d .
C32 C 0.7987(6) 0.5525(6) 0.2295(2) 0.084(3) Uani 1 d .
H32 H 0.7966 0.5902 0.2081 0.101 Uiso 1 calc R
C33 C 0.7911(6) 0.5817(7) 0.2684(3) 0.105(3) Uani 1 d .
H33 H 0.7828 0.6389 0.2731 0.126 Uiso 1 calc R
C34 C 0.7958(7) 0.5266(9) 0.2999(3) 0.114(3) Uani 1 d .
H34 H 0.7905 0.5463 0.3260 0.137 Uiso 1 calc R
C35 C 0.8082(7) 0.4434(8) 0.2930(3) 0.118(4) Uani 1 d .
H35 H 0.8125 0.4064 0.3146 0.141 Uiso 1 calc R
C36 C 0.8145(6) 0.4125(6) 0.2536(2) 0.093(3) Uani 1 d .
H36 H 0.8222 0.3552 0.2489 0.112 Uiso 1 calc R
C41 C 0.9051(4) 0.4667(5) 0.14630(19) 0.0600(18) Uani 1 d .
C42 C 0.9194(6) 0.5521(6) 0.1402(2) 0.087(3) Uani 1 d .
H42 H 0.8799 0.5912 0.1490 0.105 Uiso 1 calc R
C43 C 0.9920(7) 0.5796(7) 0.1210(3) 0.103(3) Uani 1 d .
H43 H 1.0003 0.6367 0.1159 0.124 Uiso 1 calc R
C44 C 1.0516(7) 0.5215(8) 0.1095(3) 0.107(3) Uani 1 d .
H44 H 1.1026 0.5392 0.0987 0.129 Uiso 1 calc R
C45 C 1.0358(8) 0.4397(9) 0.1140(4) 0.132(4) Uani 1 d .
H45 H 1.0740 0.4007 0.1038 0.159 Uiso 1 calc R
C46 C 0.9634(6) 0.4105(6) 0.1337(3) 0.090(3) Uani 1 d .
H46 H 0.9556 0.3531 0.1380 0.108 Uiso 1 calc R
C51 C 0.9215(5) 0.2790(4) 0.0222(2) 0.070(2) Uani 1 d .
C52 C 0.9717(7) 0.2393(5) 0.0503(3) 0.095(3) Uani 1 d .
H52 H 0.9522 0.2315 0.0764 0.114 Uiso 1 calc R
C53 C 1.0538(6) 0.2101(6) 0.0392(4) 0.104(3) Uani 1 d .
H53 H 1.0873 0.1834 0.0582 0.125 Uiso 1 calc R
C54 C 1.0834(7) 0.2207(7) 0.0014(4) 0.117(4) Uani 1 d .
H54 H 1.1374 0.2030 -0.0053 0.140 Uiso 1 calc R
C55 C 1.0321(8) 0.2583(7) -0.0271(4) 0.124(4) Uani 1 d .
H55 H 1.0516 0.2648 -0.0532 0.149 Uiso 1 calc R
C56 C 0.9514(6) 0.2865(6) -0.0168(2) 0.093(3) Uani 1 d .
H56 H 0.9173 0.3106 -0.0364 0.111 Uiso 1 calc R
C61 C 0.8052(5) 0.4164(5) 0.0132(2) 0.070(2) Uani 1 d .
C62 C 0.7491(7) 0.4346(6) -0.0152(4) 0.137(5) Uani 1 d .
H62 H 0.7132 0.3920 -0.0240 0.165 Uiso 1 calc R
C63 C 0.7416(8) 0.5134(8) -0.0320(5) 0.157(6) Uani 1 d .
H63 H 0.7046 0.5219 -0.0533 0.188 Uiso 1 calc R
C64 C 0.7858(9) 0.5760(7) -0.0184(5) 0.140(5) Uani 1 d .
H64 H 0.7807 0.6301 -0.0289 0.168 Uiso 1 calc R
C65 C 0.8403(14) 0.5578(10) 0.0122(6) 0.268(12) Uani 1 d .
H65 H 0.8715 0.6014 0.0236 0.321 Uiso 1 calc R
C66 C 0.8505(11) 0.4773(8) 0.0266(5) 0.229(10) Uani 1 d .
H66 H 0.8907 0.4668 0.0464 0.274 Uiso 1 calc R
P9 P 0.7500 0.7500 0.11733(9) 0.0813(10) Uani 1 d S
F91 F 0.8481(4) 0.7383(4) 0.11717(19) 0.134(2) Uani 1 d .
F92 F 0.7500 0.7500 0.0711(2) 0.180(4) Uani 1 d S
F93 F 0.7500 0.7500 0.1639(3) 0.218(6) Uani 1 d S
F94 F 0.7388(4) 0.6521(4) 0.1182(3) 0.191(4) Uani 1 d .
P10 P 0.7500 0.2500 -0.11570(11) 0.1004(13) Uani 1 d S
F101 F 0.7500 0.2500 -0.0712(3) 0.315(11) Uani 1 d S
F102 F 0.7423(7) 0.3443(6) -0.1191(4) 0.233(5) Uani 1 d .
F103 F 0.8472(5) 0.2548(7) -0.1160(3) 0.209(4) Uani 1 d .
F104 F 0.7500 0.2500 -0.1609(4) 0.250(8) Uani 1 d S
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'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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 O2 177.7(3) . 2_655
O2 Cu1 O7 92.71(18) . .
O2 Cu1 O7 88.97(18) 2_655 .
O2 Cu1 O7 88.98(18) . 2_655
O2 Cu1 O7 92.71(18) 2_655 2_655
O7 Cu1 O7 84.4(3) . 2_655
O2 Cu1 O6 90.80(19) . 2_655
O2 Cu1 O6 87.68(18) 2_655 2_655
O7 Cu1 O6 173.52(16) . 2_655
O7 Cu1 O6 90.2(2) 2_655 2_655
O2 Cu1 O6 87.68(18) . .
O2 Cu1 O6 90.80(19) 2_655 .
O7 Cu1 O6 90.2(2) . .
O7 Cu1 O6 173.52(16) 2_655 .
O6 Cu1 O6 95.4(3) 2_655 .
P3 O2 Cu1 130.3(3) . .
O2 P3 N4 112.8(3) . .
O2 P3 C21 111.4(3) . .
N4 P3 C21 103.8(4) . .
O2 P3 C11 110.9(3) . .
N4 P3 C11 106.0(3) . .
C21 P3 C11 111.6(4) . .
P3 N4 P5 120.9(4) . .
O6 P5 N4 107.9(3) . .
O6 P5 C41 113.7(3) . .
N4 P5 C41 107.9(3) . .
O6 P5 C31 110.0(3) . .
N4 P5 C31 106.7(3) . .
C41 P5 C31 110.2(3) . .
P5 O6 Cu1 128.7(3) . .
P8 O7 Cu1 139.9(3) . .
O7 P8 N9 111.9(3) . .
O7 P8 C51 113.1(3) . .
N9 P8 C51 106.1(3) . .
O7 P8 C61 112.1(3) . .
N9 P8 C61 106.6(3) . .
C51 P8 C61 106.5(4) . .
P8 N9 P8 128.9(5) 2_655 .
C12 C11 C16 117.9(8) . .
C12 C11 P3 119.1(7) . .
C16 C11 P3 123.0(7) . .
C11 C12 C13 122.5(10) . .
C14 C13 C12 120.0(11) . .
C13 C14 C15 118.0(7) . .
C14 C15 C16 121.0(6) . .
C11 C16 C15 120.6(9) . .
C26 C21 C22 115.4(9) . .
C26 C21 P3 126.5(8) . .
C22 C21 P3 117.9(7) . .
C21 C22 C23 124.2(12) . .
C24 C23 C22 116.3(16) . .
C24 C25 C26 119.2(16) . .
C23 C24 C25 124.3(19) . .
C21 C26 C25 120.5(13) . .
C36 C31 C32 119.8(7) . .
C36 C31 P5 119.1(6) . .
C32 C31 P5 121.1(6) . .
C31 C32 C33 120.3(8) . .
C34 C33 C32 120.0(10) . .
C35 C34 C33 120.1(10) . .
C34 C35 C36 120.6(10) . .
C31 C36 C35 119.2(9) . .
C46 C41 C42 119.0(8) . .
C46 C41 P5 118.1(7) . .
C42 C41 P5 122.9(6) . .
C43 C42 C41 120.7(9) . .
C44 C43 C42 119.1(10) . .
C45 C44 C43 119.6(11) . .
C44 C45 C46 122.1(10) . .
C41 C46 C45 119.2(9) . .
C52 C51 C56 118.4(8) . .
C52 C51 P8 119.3(7) . .
C56 C51 P8 122.2(6) . .
C51 C52 C53 119.8(8) . .
C54 C53 C52 121.1(10) . .
C53 C54 C55 119.1(10) . .
C54 C55 C56 120.6(10) . .
C51 C56 C55 120.9(9) . .
C66 C61 C62 117.3(9) . .
C66 C61 P8 116.8(8) . .
C62 C61 P8 125.8(7) . .
C61 C62 C63 123.0(10) . .
C64 C63 C62 120.4(12) . .
C63 C64 C65 116.2(12) . .
C64 C65 C66 122.0(13) . .
C61 C66 C65 120.8(13) . .
F92 P9 F93 180.000(1) . .
F92 P9 F94 91.0(4) . .
F93 P9 F94 89.0(4) . .
F92 P9 F94 91.0(4) . 2_665
F93 P9 F94 89.0(4) . 2_665
F94 P9 F94 177.9(7) . 2_665
F92 P9 F91 89.8(3) . 2_665
F93 P9 F91 90.2(3) . 2_665
F94 P9 F91 90.2(3) . 2_665
F94 P9 F91 89.8(3) 2_665 2_665
F92 P9 F91 89.8(2) . .
F93 P9 F91 90.2(3) . .
F94 P9 F91 89.8(3) . .
F94 P9 F91 90.2(3) 2_665 .
F91 P9 F91 179.6(5) 2_665 .
F101 P10 F102 94.3(5) . .
F101 P10 F102 94.3(5) . 2_655
F102 P10 F102 171.4(9) . 2_655
F101 P10 F104 180.0 . .
F102 P10 F104 85.7(5) . .
F102 P10 F104 85.7(5) 2_655 .
F101 P10 F103 90.3(4) . 2_655
F102 P10 F103 88.1(5) . 2_655
F102 P10 F103 91.8(5) 2_655 2_655
F104 P10 F103 89.7(4) . 2_655
F101 P10 F103 90.3(4) . .
F102 P10 F103 91.8(5) . .
F102 P10 F103 88.1(5) 2_655 .
F104 P10 F103 89.7(4) . .
F103 P10 F103 179.3(7) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.966(5) .
Cu1 O2 1.966(5) 2_655
Cu1 O7 2.133(5) .
Cu1 O7 2.133(5) 2_655
Cu1 O6 2.177(5) 2_655
Cu1 O6 2.177(5) .
O2 P3 1.495(5) .
P3 N4 1.642(7) .
P3 C21 1.756(9) .
P3 C11 1.785(8) .
N4 P5 1.676(6) .
P5 O6 1.490(5) .
P5 C41 1.792(8) .
P5 C31 1.799(7) .
O7 P8 1.476(5) .
P8 N9 1.675(4) .
P8 C51 1.789(8) .
P8 C61 1.793(8) .
N9 P8 1.675(4) 2_655
C11 C12 1.342(12) .
C11 C16 1.362(11) .
C12 C13 1.406(15) .
C13 C14 1.362(13) .
C14 C15 1.3680 .
C15 C16 1.411(11) .
C21 C26 1.371(13) .
C21 C22 1.378(12) .
C22 C23 1.417(15) .
C23 C24 1.31(2) .
C25 C24 1.32(2) .
C25 C26 1.431(18) .
C31 C36 1.364(10) .
C31 C32 1.379(11) .
C32 C33 1.380(11) .
C33 C34 1.366(13) .
C34 C35 1.354(14) .
C35 C36 1.404(12) .
C41 C46 1.352(10) .
C41 C42 1.388(11) .
C42 C43 1.387(12) .
C43 C44 1.374(13) .
C44 C45 1.328(14) .
C45 C46 1.400(14) .
C51 C52 1.380(11) .
C51 C56 1.388(10) .
C52 C53 1.431(12) .
C53 C54 1.353(14) .
C54 C55 1.382(15) .
C55 C56 1.398(13) .
C61 C66 1.284(13) .
C61 C62 1.329(12) .
C62 C63 1.376(14) .
C63 C64 1.296(15) .
C64 C65 1.366(17) .
C65 C66 1.374(18) .
P9 F92 1.539(8) .
P9 F93 1.551(9) .
P9 F94 1.563(7) .
P9 F94 1.563(7) 2_665
P9 F91 1.566(6) 2_665
P9 F91 1.566(6) .
P10 F101 1.482(10) .
P10 F102 1.504(9) .
P10 F102 1.504(9) 2_655
P10 F104 1.505(13) .
P10 F103 1.542(8) 2_655
P10 F103 1.543(8) .
