#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017321.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_7017321
loop_
_publ_author_name
'Bozic-Weber, Biljana'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kopecky, Peter'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 The intramolecular aryl embrace: from light emission to light absorption.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12584
_journal_page_last               12594
_journal_paper_doi               10.1039/c1dt11052g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H26 Cu N6, F6 P'
_chemical_formula_sum            'C30 H26 Cu F6 N6 P'
_chemical_formula_weight         679.08
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5702(6)
_cell_length_b                   12.5528(5)
_cell_length_c                   15.1905(6)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    123
_cell_measurement_theta_max      38
_cell_measurement_theta_min      3
_cell_volume                     2897.8(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79592
_diffrn_reflns_theta_full        37.750
_diffrn_reflns_theta_max         37.750
_diffrn_reflns_theta_min         2.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0580
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001295
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.134 0.114 0.366E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0466
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0327
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7325
_reflns_number_total             7731
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      204.32
_oxford_refine_ls_r_factor_ref   0.0304
_oxford_refine_ls_scale          0.07413(6)
_oxford_reflns_number_all        7722
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c1dt11052g.txt
_cod_data_source_block           pk64
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H26 Cu1 F6 N6 P1'
_cod_database_code               7017321
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
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.5000 0.119920(10) 0.7500 0.0149 1.0000 Uani S T
N1 N 0.55974(4) 0.05856(5) 0.65822(4) 0.0150 1.0000 Uani . .
N2 N 0.45175(4) 0.22422(5) 0.64481(4) 0.0145 1.0000 Uani . .
N3 N 0.30102(4) 0.24440(5) 0.74327(5) 0.0191 1.0000 Uani . .
C1 C 0.60754(5) -0.03150(6) 0.66579(5) 0.0185 1.0000 Uani . .
C2 C 0.65021(5) -0.06562(7) 0.59944(6) 0.0224 1.0000 Uani . .
C3 C 0.64269(6) -0.00435(7) 0.52216(6) 0.0237 1.0000 Uani . .
C4 C 0.59265(5) 0.08830(7) 0.51297(5) 0.0203 1.0000 Uani . .
C5 C 0.55161(4) 0.11774(5) 0.58241(4) 0.0150 1.0000 Uani . .
C6 C 0.49629(4) 0.21468(5) 0.57829(4) 0.0151 1.0000 Uani . .
C7 C 0.49160(5) 0.29156(6) 0.51123(5) 0.0199 1.0000 Uani . .
C8 C 0.43960(6) 0.38116(6) 0.51344(5) 0.0220 1.0000 Uani . .
C9 C 0.39475(5) 0.39221(6) 0.58259(5) 0.0202 1.0000 Uani . .
C10 C 0.40193(4) 0.31175(5) 0.64766(5) 0.0161 1.0000 Uani . .
C11 C 0.35656(5) 0.32165(6) 0.72265(5) 0.0169 1.0000 Uani . .
C12 C 0.36106(5) 0.40375(6) 0.78417(6) 0.0214 1.0000 Uani . .
C13 C 0.30670(6) 0.37482(7) 0.84412(6) 0.0246 1.0000 Uani . .
C14 C 0.27008(5) 0.27725(7) 0.81671(6) 0.0230 1.0000 Uani . .
C15 C 0.26911(5) 0.15116(7) 0.68898(6) 0.0239 1.0000 Uani . .
P1 P 0.5000 0.70157(2) 0.7500 0.0187 1.0000 Uani S T
F1 F 0.45061(10) 0.61322(8) 0.68266(6) 0.0693 1.0000 Uani . .
F2 F 0.57771(4) 0.70339(8) 0.69667(4) 0.0454 1.0000 Uani . .
F3 F 0.45075(5) 0.79188(6) 0.68360(4) 0.0346 1.0000 Uani . .
H11 H 0.6115 -0.0718 0.7195 0.0230 1.0000 Uiso R .
H21 H 0.6839 -0.1295 0.6083 0.0286 1.0000 Uiso R .
H31 H 0.6709 -0.0253 0.4751 0.0302 1.0000 Uiso R .
H41 H 0.5867 0.1300 0.4600 0.0269 1.0000 Uiso R .
H71 H 0.5231 0.2835 0.4654 0.0250 1.0000 Uiso R .
H81 H 0.4352 0.4339 0.4682 0.0271 1.0000 Uiso R .
H91 H 0.3597 0.4515 0.5857 0.0247 1.0000 Uiso R .
H121 H 0.3954 0.4666 0.7859 0.0275 1.0000 Uiso R .
H131 H 0.2974 0.4141 0.8942 0.0307 1.0000 Uiso R .
H141 H 0.2299 0.2374 0.8406 0.0294 1.0000 Uiso R .
H152 H 0.2356 0.1085 0.7201 0.0372 1.0000 Uiso R .
H151 H 0.3179 0.1087 0.6783 0.0348 1.0000 Uiso R .
H153 H 0.2322 0.1741 0.6328 0.0365 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 5_656 Cu1 N1 5_656 81.43(2) yes
N2 5_656 Cu1 N1 . 129.55(2) yes
N1 5_656 Cu1 N1 . 134.50(4) yes
N2 5_656 Cu1 N2 . 101.79(3) yes
N1 5_656 Cu1 N2 . 129.55(2) yes
N1 . Cu1 N2 . 81.43(2) yes
Cu1 . N1 C1 . 126.83(5) yes
Cu1 . N1 C5 . 114.33(5) yes
C1 . N1 C5 . 118.81(6) yes
Cu1 . N2 C6 . 111.19(4) yes
Cu1 . N2 C10 . 127.04(5) yes
C6 . N2 C10 . 119.23(6) yes
C11 . N3 C14 . 108.77(7) yes
C11 . N3 C15 . 126.15(7) yes
C14 . N3 C15 . 124.45(7) yes
N1 . C1 C2 . 122.69(7) yes
N1 . C1 H11 . 116.9 no
C2 . C1 H11 . 120.4 no
C1 . C2 C3 . 118.51(7) yes
C1 . C2 H21 . 119.6 no
C3 . C2 H21 . 121.9 no
C2 . C3 C4 . 119.41(7) yes
C2 . C3 H31 . 120.9 no
C4 . C3 H31 . 119.7 no
C3 . C4 C5 . 118.96(7) yes
C3 . C4 H41 . 119.8 no
C5 . C4 H41 . 121.3 no
C4 . C5 N1 . 121.61(7) yes
C4 . C5 C6 . 122.80(6) yes
N1 . C5 C6 . 115.59(6) yes
C5 . C6 N2 . 115.42(6) yes
C5 . C6 C7 . 122.42(6) yes
N2 . C6 C7 . 122.16(6) yes
C6 . C7 C8 . 118.72(7) yes
C6 . C7 H71 . 120.9 no
C8 . C7 H71 . 120.4 no
C7 . C8 C9 . 119.36(7) yes
C7 . C8 H81 . 119.9 no
C9 . C8 H81 . 120.8 no
C8 . C9 C10 . 119.06(7) yes
C8 . C9 H91 . 121.0 no
C10 . C9 H91 . 119.9 no
C9 . C10 N2 . 121.46(7) yes
C9 . C10 C11 . 120.52(6) yes
N2 . C10 C11 . 118.01(6) yes
C10 . C11 N3 . 123.15(6) yes
C10 . C11 C12 . 128.63(7) yes
N3 . C11 C12 . 108.20(7) yes
C11 . C12 C13 . 107.07(7) yes
C11 . C12 H121 . 125.7 no
C13 . C12 H121 . 127.3 no
C12 . C13 C14 . 107.41(7) yes
C12 . C13 H131 . 127.0 no
C14 . C13 H131 . 125.6 no
C13 . C14 N3 . 108.54(7) yes
C13 . C14 H141 . 128.9 no
N3 . C14 H141 . 122.6 no
N3 . C15 H152 . 109.3 no
N3 . C15 H151 . 110.7 no
H152 . C15 H151 . 108.1 no
N3 . C15 H153 . 109.0 no
H152 . C15 H153 . 109.0 no
H151 . C15 H153 . 110.7 no
F3 5_656 P1 F2 5_656 88.97(4) yes
F3 5_656 P1 F1 5_656 89.44(5) yes
F2 5_656 P1 F1 5_656 89.85(6) yes
F3 5_656 P1 F1 . 179.04(5) yes
F2 5_656 P1 F1 . 91.29(6) yes
F1 5_656 P1 F1 . 91.48(9) yes
F3 5_656 P1 F2 . 89.86(4) yes
F2 5_656 P1 F2 . 178.36(8) yes
F1 5_656 P1 F2 . 91.29(6) yes
F1 . P1 F2 . 89.85(6) yes
F3 5_656 P1 F3 . 89.63(6) yes
F2 5_656 P1 F3 . 89.86(4) yes
F1 5_656 P1 F3 . 179.04(5) yes
F1 . P1 F3 . 89.45(5) yes
F2 . P1 F3 . 88.97(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 5_656 2.0758(6) yes
Cu1 N1 5_656 1.9918(6) yes
Cu1 N1 . 1.9918(6) yes
Cu1 N2 . 2.0758(6) yes
N1 C1 . 1.3445(9) yes
N1 C5 . 1.3529(9) yes
N2 C6 . 1.3497(9) yes
N2 C10 . 1.3511(9) yes
N3 C11 . 1.3800(10) yes
N3 C14 . 1.3713(11) yes
N3 C15 . 1.4554(11) yes
C1 C2 . 1.3899(11) yes
C1 H11 . 0.951 no
C2 C3 . 1.3869(12) yes
C2 H21 . 0.952 no
C3 C4 . 1.3899(12) yes
C3 H31 . 0.954 no
C4 C5 . 1.3968(10) yes
C4 H41 . 0.948 no
C5 C6 . 1.4844(10) yes
C6 C7 . 1.3936(10) yes
C7 C8 . 1.3906(12) yes
C7 H71 . 0.939 no
C8 C9 . 1.3890(12) yes
C8 H81 . 0.946 no
C9 C10 . 1.4006(10) yes
C9 H91 . 0.930 no
C10 C11 . 1.4705(10) yes
C11 C12 . 1.3826(10) yes
C12 C13 . 1.4190(12) yes
C12 H121 . 0.950 no
C13 C14 . 1.3766(13) yes
C13 H131 . 0.944 no
C14 H141 . 0.934 no
C15 H152 . 0.944 no
C15 H151 . 0.970 no
C15 H153 . 0.963 no
P1 F3 5_656 1.5981(6) yes
P1 F2 5_656 1.5961(6) yes
P1 F1 5_656 1.5891(7) yes
P1 F1 . 1.5891(7) yes
P1 F2 . 1.5961(6) yes
P1 F3 . 1.5981(6) yes
