#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/35/1503574.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_1503574
loop_
_publ_author_name
'Pandey, Rampal'
'Gupta, Rakesh Kumar'
'Li, Pei-Zhou'
'Xu, Qiang'
'Misra, Arvind'
'Pandey, Daya Shankar'
_publ_section_title
;
 Photoassisted "gate-lock" fluorescence "turn-on" in a
 new Schiff base and coordination ability of E-Z isomers.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              592
_journal_page_last               595
_journal_paper_doi               10.1021/ol2032043
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C42 H40 Cu2 N8, 2(F6 P)'
_chemical_formula_sum            'C42 H40 Cu2 F12 N8 P2'
_chemical_formula_weight         1073.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.309(5)
_cell_length_b                   16.096(5)
_cell_length_c                   8.0997(16)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      3.31
_cell_volume                     2245.2(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'Rigaku IP'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for
Windows (Farrugia, 1997)
;
_computing_publication_material  'publCIF Westrip, S. P. (2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku ip'
_diffrn_measurement_method       'φ and ω'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11105
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_time  60
_diffrn_standards_number         2660
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+5.6718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                1645
_reflns_number_total             2660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2032043_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1503574
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'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.22356(4) 1.0000 0.0657(3) Uani 1 2 d S
N1 N 0.0673(2) 0.28145(19) 0.8478(5) 0.0635(9) Uani 1 1 d .
N2 N 0.09746(16) 0.15160(18) 1.0427(3) 0.0471(7) Uani 1 1 d .
C1 C 0.0523(3) 0.3491(3) 0.7544(7) 0.0899(16) Uani 1 1 d .
H1 H 0.0045 0.3752 0.7559 0.108 Uiso 1 1 calc R
C2 C 0.1054(4) 0.3813(3) 0.6557(8) 0.1035(19) Uani 1 1 d .
H2 H 0.0925 0.4272 0.5888 0.124 Uiso 1 1 calc R
C3 C 0.1767(4) 0.3460(3) 0.6566(7) 0.0904(16) Uani 1 1 d .
H3 H 0.2131 0.3679 0.5917 0.108 Uiso 1 1 calc R
C4 C 0.1945(3) 0.2774(3) 0.7544(5) 0.0679(11) Uani 1 1 d .
H4 H 0.2429 0.2522 0.7573 0.081 Uiso 1 1 calc R
C5 C 0.1381(2) 0.2470(2) 0.8485(5) 0.0533(9) Uani 1 1 d .
C6 C 0.1504(2) 0.1733(2) 0.9517(4) 0.0509(8) Uani 1 1 d .
H6 H 0.1959 0.1426 0.9516 0.061 Uiso 1 1 calc R
C7 C 0.10404(18) 0.0742(2) 1.1292(4) 0.0446(8) Uani 1 1 d .
C8 C 0.1057(2) 0.0756(3) 1.3029(4) 0.0537(9) Uani 1 1 d .
C9 C 0.1034(3) 0.1564(3) 1.3962(5) 0.0761(13) Uani 1 1 d .
H9A H 0.1143 0.1462 1.5130 0.114 Uiso 1 1 calc R
H9B H 0.0528 0.1808 1.3749 0.114 Uiso 1 1 calc R
H9C H 0.1416 0.1937 1.3602 0.114 Uiso 1 1 calc R
C10 C 0.1077(3) 0.0000 1.3836(6) 0.0605(15) Uani 1 2 d S
H10 H 0.1106 0.0000 1.4989 0.073 Uiso 1 2 calc SR
C11 C 0.1021(3) 0.0000 1.0400(5) 0.0403(10) Uani 1 2 d S
C12 C 0.0913(3) 0.0000 0.8523(6) 0.0463(11) Uani 1 2 d S
H12A H 0.0583 -0.0454 0.8141 0.070 Uiso 0.50 1 calc PR
H12B H 0.1409 -0.0060 0.8101 0.070 Uiso 0.50 1 calc PR
H12C H 0.0679 0.0514 0.8137 0.070 Uiso 0.50 1 calc PR
P1 P 0.16175(10) 0.5000 0.1898(2) 0.0759(5) Uani 1 2 d S
F1 F 0.1039(3) 0.5000 0.3279(7) 0.132(2) Uani 1 2 d S
F2 F 0.0929(3) 0.5000 0.0577(8) 0.177(3) Uani 1 2 d S
F3 F 0.2197(3) 0.5000 0.0518(6) 0.134(2) Uani 1 2 d S
F4 F 0.2287(4) 0.5000 0.3189(9) 0.276(7) Uani 1 2 d S
F5 F 0.1579(4) 0.4057(3) 0.1866(8) 0.218(3) 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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
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
N1 Cu1 N1 124.72(19) 2_557 .
N1 Cu1 N2 81.19(13) 2_557 2_557
N1 Cu1 N2 132.70(14) . 2_557
N1 Cu1 N2 132.70(14) 2_557 .
N1 Cu1 N2 81.19(13) . .
N2 Cu1 N2 111.08(16) 2_557 .
C1 N1 C5 117.6(4) . .
C1 N1 Cu1 129.3(3) . .
C5 N1 Cu1 113.0(3) . .
C6 N2 C7 119.6(3) . .
C6 N2 Cu1 111.9(3) . .
C7 N2 Cu1 126.9(2) . .
N1 C1 C2 122.1(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.8(5) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 118.1(5) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
N1 C5 C4 122.9(4) . .
N1 C5 C6 114.8(3) . .
C4 C5 C6 122.2(4) . .
N2 C6 C5 118.8(3) . .
N2 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C11 C7 C8 121.9(3) . .
C11 C7 N2 119.8(3) . .
C8 C7 N2 118.1(3) . .
C10 C8 C7 117.2(4) . .
C10 C8 C9 121.6(3) . .
C7 C8 C9 121.1(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 C8 123.7(5) 6 .
C8 C10 H10 118.1 6 .
C8 C10 H10 118.1 . .
C7 C11 C7 117.9(4) . 6
C7 C11 C12 120.9(2) . .
C7 C11 C12 120.9(2) 6 .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 109.4 . .
C11 C12 H12C 109.6 . .
H12A C12 H12C 109.4 . .
H12B C12 H12C 109.4 . .
F4 P1 F5 92.4(3) . .
F4 P1 F5 92.4(3) . 6_565
F5 P1 F5 174.7(6) . 6_565
F4 P1 F2 179.8(4) . .
F5 P1 F2 87.6(3) . .
F5 P1 F2 87.6(3) 6_565 .
F4 P1 F1 90.4(4) . .
F5 P1 F1 89.0(2) . .
F5 P1 F1 89.0(2) 6_565 .
F2 P1 F1 89.5(3) . .
F4 P1 F3 89.6(4) . .
F5 P1 F3 91.0(2) . .
F5 P1 F3 91.0(2) 6_565 .
F2 P1 F3 90.6(3) . .
F1 P1 F3 179.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.009(3) 2_557
Cu1 N1 2.009(3) .
Cu1 N2 2.047(3) 2_557
Cu1 N2 2.047(3) .
N1 C1 1.336(6) .
N1 C5 1.344(5) .
N2 C6 1.282(4) .
N2 C7 1.428(5) .
C1 C2 1.379(7) .
C1 H1 0.9300 .
C2 C3 1.358(8) .
C2 H2 0.9300 .
C3 C4 1.375(7) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.453(6) .
C6 H6 0.9300 .
C7 C11 1.395(4) .
C7 C8 1.405(5) .
C8 C10 1.380(5) .
C8 C9 1.507(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C8 1.380(5) 6
C10 H10 0.9300 .
C11 C7 1.395(4) 6
C11 C12 1.513(6) .
C12 H12A 0.9612 .
C12 H12B 0.9612 .
C12 H12C 0.9612 .
P1 F4 1.481(6) .
P1 F5 1.519(5) .
P1 F5 1.519(5) 6_565
P1 F2 1.520(6) .
P1 F1 1.574(5) .
P1 F3 1.574(5) .
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_4
N1 Cu1 N1 C1 -40.6(4) 2_557 .
N2 Cu1 N1 C1 72.1(5) 2_557 .
N2 Cu1 N1 C1 -177.3(5) . .
N1 Cu1 N1 C5 136.7(3) 2_557 .
N2 Cu1 N1 C5 -110.6(3) 2_557 .
N2 Cu1 N1 C5 0.1(3) . .
N1 Cu1 N2 C6 -133.1(3) 2_557 .
N1 Cu1 N2 C6 -3.2(3) . .
N2 Cu1 N2 C6 129.3(3) 2_557 .
N1 Cu1 N2 C7 61.5(3) 2_557 .
N1 Cu1 N2 C7 -168.6(3) . .
N2 Cu1 N2 C7 -36.1(2) 2_557 .
C5 N1 C1 C2 2.7(8) . .
Cu1 N1 C1 C2 179.9(4) . .
N1 C1 C2 C3 -2.5(10) . .
C1 C2 C3 C4 1.0(9) . .
C2 C3 C4 C5 0.1(8) . .
C1 N1 C5 C4 -1.5(6) . .
Cu1 N1 C5 C4 -179.2(3) . .
C1 N1 C5 C6 -179.6(4) . .
Cu1 N1 C5 C6 2.8(4) . .
C3 C4 C5 N1 0.1(6) . .
C3 C4 C5 C6 178.0(4) . .
C7 N2 C6 C5 172.4(3) . .
Cu1 N2 C6 C5 5.8(4) . .
N1 C5 C6 N2 -5.9(5) . .
C4 C5 C6 N2 176.0(4) . .
C6 N2 C7 C11 -64.2(5) . .
Cu1 N2 C7 C11 100.2(3) . .
C6 N2 C7 C8 121.0(4) . .
Cu1 N2 C7 C8 -74.5(4) . .
C11 C7 C8 C10 1.9(6) . .
N2 C7 C8 C10 176.5(4) . .
C11 C7 C8 C9 -176.7(4) . .
N2 C7 C8 C9 -2.1(5) . .
C7 C8 C10 C8 -2.2(8) . 6
C9 C8 C10 C8 176.4(4) . 6
C8 C7 C11 C7 -1.7(6) . 6
N2 C7 C11 C7 -176.2(2) . 6
C8 C7 C11 C12 173.1(4) . .
N2 C7 C11 C12 -1.4(6) . .
