#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015200.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_7015200
loop_
_publ_author_name
'Beitat, Alexander'
'Foxon, Simon P.'
'Brombach, Christoph-Cornelius'
'Hausmann, Heike'
'Heinemann, Frank W.'
'Hampel, Frank'
'Monkowius, Uwe'
'Hirtenlehner, Christa'
'Knör, Günther'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses, emission properties and intramolecular ligand exchange of
 zinc complexes with ligands belonging to the tmpa family.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5090
_journal_page_last               5101
_journal_paper_doi               10.1039/c0dt01339k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H42 Cu2 F6 N10 O8 S2'
_chemical_formula_weight         1096.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.411(3)
_cell_length_b                   9.5300(19)
_cell_length_c                   17.636(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2242.8(9)
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_collection       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19621
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0410
_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)+(0.0780P)²+0.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4192
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           shin213s
_cod_original_cell_volume        2242.8(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7015200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28727(14) 0.9188(3) 0.06170(11) 0.0229(4) Uani 1 1 d . . .
H1A H 0.2557 1.0060 0.0420 0.027 Uiso 1 1 calc R . .
H1B H 0.2508 0.8868 0.1039 0.027 Uiso 1 1 calc R . .
C2 C 0.27713(14) 0.8096(3) -0.00054(11) 0.0244(4) Uani 1 1 d . . .
C3 C 0.23629(19) 0.6796(3) 0.00970(14) 0.0370(6) Uani 1 1 d . . .
H3 H 0.2165 0.6542 0.0575 0.044 Uiso 1 1 calc R . .
C4 C 0.2242(2) 0.5857(3) -0.05075(16) 0.0440(7) Uani 1 1 d . . .
H4 H 0.1972 0.4959 -0.0444 0.053 Uiso 1 1 calc R . .
C5 C 0.2529(2) 0.6271(3) -0.12006(15) 0.0408(6) Uani 1 1 d . . .
H5 H 0.2447 0.5665 -0.1623 0.049 Uiso 1 1 calc R . .
C6 C 0.29355(17) 0.7582(3) -0.12671(13) 0.0334(5) Uani 1 1 d . . .
H6 H 0.3130 0.7855 -0.1743 0.040 Uiso 1 1 calc R . .
C7 C 0.42262(14) 1.0892(2) 0.08744(10) 0.0200(4) Uani 1 1 d . . .
C8 C 0.45928(16) 1.1648(3) 0.15203(11) 0.0271(5) Uani 1 1 d . . .
H8 H 0.4707 1.1203 0.1997 0.032 Uiso 1 1 calc R . .
H9 H 0.5043 1.3577 0.1872 0.032 Uiso 1 1 d R . .
C9 C 0.47826(18) 1.3051(3) 0.14468(13) 0.0338(5) Uani 1 1 d . . .
C10 C 0.45870(19) 1.3691(3) 0.07393(14) 0.0352(5) Uani 1 1 d . . .
H10 H 0.4687 1.4660 0.0681 0.042 Uiso 1 1 calc R . .
H14 H 0.4228 0.5835 0.2489 0.042 Uiso 1 1 d R . .
H15 H 0.5943 0.6212 0.2726 0.042 Uiso 1 1 d R . .
H16 H 0.6665 0.8012 0.2112 0.042 Uiso 1 1 d R . .
C11 C 0.42437(18) 1.2873(3) 0.01282(13) 0.0322(5) Uani 1 1 d . . .
H11 H 0.4122 1.3301 -0.0352 0.039 Uiso 1 1 calc R . .
C12 C 0.44397(14) 0.8553(2) 0.14087(10) 0.0208(4) Uani 1 1 d . . .
C13 C 0.39662(16) 0.7463(3) 0.17659(12) 0.0283(5) Uani 1 1 d . . .
H13 H 0.3269 0.7336 0.1675 0.034 Uiso 1 1 calc R . .
C14 C 0.45337(19) 0.6580(3) 0.22517(13) 0.0355(6) Uani 1 1 d . . .
C15 C 0.5548(2) 0.6791(3) 0.23872(14) 0.0379(6) Uani 1 1 d . . .
C16 C 0.59714(16) 0.7862(3) 0.20150(12) 0.0301(5) Uani 1 1 d . . .
C17 C 0.4689(2) 0.6346(4) 0.60437(16) 0.0475(7) Uani 1 1 d . . .
C18 C 0.7261(3) 0.0715(6) 0.7045(3) 0.0533(14) Uani 0.700(8) 1 d P A 1
H18 H 0.7819 0.1293 0.7181 0.064 Uiso 0.700(8) 1 calc PR A 1
C19 C 0.6764(4) 0.2544(7) 0.6136(3) 0.0495(13) Uani 0.700(8) 1 d P A 1
H19A H 0.6892 0.2418 0.5609 0.074 Uiso 0.700(8) 1 calc PR A 1
H19B H 0.7349 0.2956 0.6419 0.074 Uiso 0.700(8) 1 calc PR A 1
H19C H 0.6193 0.3162 0.6160 0.074 Uiso 0.700(8) 1 calc PR A 1
C20 C 0.5686(4) 0.0475(8) 0.6289(4) 0.0658(18) Uani 0.700(8) 1 d P A 1
H20A H 0.5579 0.0383 0.5739 0.099 Uiso 0.700(8) 1 calc PR A 1
H20B H 0.5140 0.1006 0.6469 0.099 Uiso 0.700(8) 1 calc PR A 1
H20C H 0.5714 -0.0449 0.6520 0.099 Uiso 0.700(8) 1 calc PR A 1
C18A C 0.6458(7) -0.0136(11) 0.6912(5) 0.042(3) Uani 0.300(8) 1 d P A 2
H18A H 0.5891 -0.0722 0.6849 0.051 Uiso 0.300(8) 1 calc PR A 2
C19A C 0.7156(16) 0.189(2) 0.6341(10) 0.086(6) Uani 0.300(8) 1 d P A 2
H19D H 0.6862 0.2796 0.6195 0.129 Uiso 0.300(8) 1 calc PR A 2
H19E H 0.7495 0.1520 0.5924 0.129 Uiso 0.300(8) 1 calc PR A 2
H19F H 0.7635 0.2009 0.6786 0.129 Uiso 0.300(8) 1 calc PR A 2
C20A C 0.5420(10) 0.113(2) 0.5964(7) 0.066(4) Uani 0.300(8) 1 d P A 2
H20D H 0.5502 0.1373 0.5439 0.099 Uiso 0.300(8) 1 calc PR A 2
H20E H 0.4984 0.1810 0.6173 0.099 Uiso 0.300(8) 1 calc PR A 2
H20F H 0.5126 0.0202 0.5981 0.099 Uiso 0.300(8) 1 calc PR A 2
Cu1 Cu 0.377596(18) 1.02694(3) -0.078647(13) 0.02555(11) Uani 1 1 d . . .
F1 F 0.49760(17) 0.7128(3) 0.54846(12) 0.0772(7) Uani 1 1 d . . .
F2 F 0.4509(2) 0.5075(3) 0.57836(18) 0.0972(10) Uani 1 1 d . . .
F3 F 0.54696(14) 0.6263(3) 0.65670(13) 0.0830(8) Uani 1 1 d . . .
N1 N 0.39175(12) 0.9489(2) 0.09115(9) 0.0220(4) Uani 1 1 d . . .
N2 N 0.30691(13) 0.8495(2) -0.06833(10) 0.0252(4) Uani 1 1 d . . .
N3 N 0.40733(13) 1.1488(2) 0.01832(9) 0.0238(4) Uani 1 1 d . . .
N4 N 0.54435(12) 0.8720(2) 0.15131(9) 0.0234(4) Uani 1 1 d . . .
N5 N 0.6544(2) 0.1141(3) 0.64781(13) 0.0510(7) Uani 1 1 d . . .
O1 O 0.34169(15) 0.6116(3) 0.70222(11) 0.0496(5) Uani 1 1 d . . .
O2 O 0.28583(15) 0.7139(3) 0.58045(12) 0.0586(6) Uani 1 1 d . . .
O3 O 0.39481(17) 0.8425(3) 0.67198(14) 0.0567(6) Uani 1 1 d . . .
O4 O 0.7185(2) -0.0388(4) 0.7369(2) 0.0895(11) Uani 1 1 d . . .
S1 S 0.36085(4) 0.70898(7) 0.64372(3) 0.02878(15) 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'
S S 0.1246 0.1234 '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
N1 C1 C2 113.85(16) . . ?
N2 C2 C3 121.8(2) . . ?
N2 C2 C1 115.8(2) . . ?
C3 C2 C1 122.33(19) . . ?
C2 C3 C4 119.8(2) . . ?
C5 C4 C3 118.4(3) . . ?
C6 C5 C4 119.1(2) . . ?
N2 C6 C5 123.1(2) . . ?
N3 C7 C8 122.2(2) . . ?
N3 C7 N1 115.22(17) . . ?
C8 C7 N1 122.38(18) . . ?
C9 C8 C7 118.7(2) . . ?
C8 C9 C10 119.5(2) . . ?
C11 C10 C9 118.3(2) . . ?
N3 C11 C10 123.2(2) . . ?
N4 C12 N1 116.33(18) . . ?
N4 C12 C13 121.12(19) . . ?
N1 C12 C13 122.52(18) . . ?
C14 C13 C12 119.1(2) . . ?
C15 C14 C13 119.7(2) . . ?
C16 C15 C14 118.5(2) . . ?
N4 C16 C15 123.4(2) . . ?
F2 C17 F1 108.5(3) . . ?
F2 C17 F3 107.1(3) . . ?
F1 C17 F3 106.5(3) . . ?
F2 C17 S1 111.7(2) . . ?
F1 C17 S1 111.6(2) . . ?
F3 C17 S1 111.2(2) . . ?
O4 C18 N5 121.0(5) . . ?
O4 C18A N5 114.3(8) . . ?
N2 Cu1 N4 140.54(8) . 3_675 ?
N2 Cu1 N3 117.56(7) . . ?
N4 Cu1 N3 100.98(8) 3_675 . ?
C12 N1 C7 120.56(17) . . ?
C12 N1 C1 119.93(18) . . ?
C7 N1 C1 116.35(17) . . ?
C6 N2 C2 117.7(2) . . ?
C6 N2 Cu1 121.09(16) . . ?
C2 N2 Cu1 120.95(15) . . ?
C7 N3 C11 117.96(19) . . ?
C7 N3 Cu1 120.82(16) . . ?
C11 N3 Cu1 120.69(14) . . ?
C12 N4 C16 117.93(19) . . ?
C12 N4 Cu1 123.53(13) . 3_675 ?
C16 N4 Cu1 116.17(14) . 3_675 ?
C19A N5 C20 151.2(11) . . ?
C19A N5 C18 82.7(13) . . ?
C20 N5 C18 124.5(5) . . ?
C19A N5 C18A 137.9(14) . . ?
C20 N5 C18A 67.6(6) . . ?
C18 N5 C18A 57.0(5) . . ?
C19A N5 C19 34.8(13) . . ?
C20 N5 C19 121.5(5) . . ?
C18 N5 C19 113.6(4) . . ?
C18A N5 C19 170.2(5) . . ?
C19A N5 C20A 121.2(13) . . ?
C20 N5 C20A 32.1(6) . . ?
C18 N5 C20A 156.1(6) . . ?
C18A N5 C20A 99.6(8) . . ?
C19 N5 C20A 89.4(7) . . ?
C18 O4 C18A 67.5(6) . . ?
O3 S1 O2 114.85(16) . . ?
O3 S1 O1 113.68(15) . . ?
O2 S1 O1 114.96(15) . . ?
O3 S1 C17 104.08(16) . . ?
O2 S1 C17 103.98(14) . . ?
O1 S1 C17 103.33(13) . . ?
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
C1 N1 1.473(2) . ?
C1 C2 1.509(3) . ?
C2 N2 1.352(3) . ?
C2 C3 1.374(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.373(4) . ?
C6 N2 1.347(3) . ?
C7 N3 1.342(3) . ?
C7 C8 1.395(3) . ?
C7 N1 1.403(3) . ?
C8 C9 1.370(4) . ?
C9 C10 1.390(3) . ?
C10 C11 1.372(3) . ?
C11 N3 1.345(3) . ?
C12 N4 1.350(3) . ?
C12 N1 1.390(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.373(4) . ?
C15 C16 1.367(4) . ?
C16 N4 1.352(3) . ?
C17 F2 1.309(4) . ?
C17 F1 1.323(3) . ?
C17 F3 1.327(4) . ?
C17 S1 1.812(3) . ?
C18 O4 1.205(6) . ?
C18 N5 1.378(5) . ?
C19 N5 1.509(6) . ?
C20 N5 1.326(6) . ?
C18A O4 1.225(10) . ?
C18A N5 1.449(10) . ?
C19A N5 1.135(13) . ?
C20A N5 1.680(13) . ?
Cu1 N2 1.956(2) . ?
Cu1 N4 1.9834(17) 3_675 ?
Cu1 N3 2.0725(19) . ?
N4 Cu1 1.9834(17) 3_675 ?
O1 S1 1.430(2) . ?
O2 S1 1.4267(19) . ?
O3 S1 1.425(2) . ?
