#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:52:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350487.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_4350487
loop_
_publ_author_name
'Lim, Mi Hee'
'Lippard, Stephen J.'
_publ_section_title
;
 Fluorescent nitric oxide detection by copper complexes bearing
 anthracenyl and dansyl fluorophore ligands.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8980
_journal_page_last               8989
_journal_paper_doi               10.1021/ic0609913
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40 H38 Cu N4 S4'
_chemical_formula_weight         766.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 102.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.418(4)
_cell_length_b                   8.5585(17)
_cell_length_c                   10.154(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1820.1(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13611
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2392
_reflns_number_total             3395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609913si20060604_020727.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.5000 0.0000 0.0309(3) Uani 1 2 d S
S1 S 0.40892(6) 0.60154(16) 0.04544(13) 0.0347(3) Uani 1 1 d .
S2 S 0.50051(6) 0.40206(18) 0.21124(13) 0.0411(4) Uani 1 1 d .
N1 N 0.39942(18) 0.5202(5) 0.2948(4) 0.0295(10) Uani 1 1 d .
N2 N 0.30262(17) 0.4267(5) 0.4310(4) 0.0292(9) Uani 1 1 d .
C1 C 0.4318(2) 0.5094(6) 0.1977(4) 0.0269(11) Uani 1 1 d .
C2 C 0.3406(2) 0.6098(6) 0.2815(5) 0.0315(12) Uani 1 1 d .
H2A H 0.3299 0.6591 0.1914 0.038 Uiso 1 1 calc R
H2B H 0.3463 0.6934 0.3503 0.038 Uiso 1 1 calc R
C3 C 0.4156(2) 0.4372(7) 0.4232(5) 0.0389(14) Uani 1 1 d .
H3A H 0.4252 0.5135 0.4980 0.047 Uiso 1 1 calc R
H3B H 0.4541 0.3723 0.4256 0.047 Uiso 1 1 calc R
C4 C 0.2867(2) 0.5008(6) 0.2999(5) 0.0301(11) Uani 1 1 d .
H4A H 0.2467 0.5611 0.2919 0.036 Uiso 1 1 calc R
H4B H 0.2799 0.4200 0.2286 0.036 Uiso 1 1 calc R
C5 C 0.3607(2) 0.3344(6) 0.4412(5) 0.0353(12) Uani 1 1 d .
H5A H 0.3537 0.2520 0.3712 0.042 Uiso 1 1 calc R
H5B H 0.3713 0.2829 0.5304 0.042 Uiso 1 1 calc R
C6 C 0.2500(2) 0.3280(6) 0.4543(5) 0.0341(12) Uani 1 1 d .
H6A H 0.2648 0.2671 0.5379 0.041 Uiso 1 1 calc R
H6B H 0.2385 0.2530 0.3789 0.041 Uiso 1 1 calc R
C7 C 0.1913(2) 0.4200(6) 0.4667(5) 0.0291(11) Uani 1 1 d .
C8 C 0.1916(2) 0.5026(6) 0.5865(5) 0.0267(10) Uani 1 1 d .
C9 C 0.2458(2) 0.5091(6) 0.6961(5) 0.0328(12) Uani 1 1 d .
H9 H 0.2848 0.4626 0.6856 0.039 Uiso 1 1 calc R
C10 C 0.2432(2) 0.5792(6) 0.8138(5) 0.0379(13) Uani 1 1 d .
H10 H 0.2797 0.5787 0.8854 0.046 Uiso 1 1 calc R
C11 C 0.1864(3) 0.6537(6) 0.8312(5) 0.0391(13) Uani 1 1 d .
H11 H 0.1845 0.7006 0.9151 0.047 Uiso 1 1 calc R
C12 C 0.1349(2) 0.6580(6) 0.7289(5) 0.0362(13) Uani 1 1 d .
H12 H 0.0978 0.7129 0.7399 0.043 Uiso 1 1 calc R
C13 C 0.1353(2) 0.5816(5) 0.6047(5) 0.0274(11) Uani 1 1 d .
C14 C 0.0813(2) 0.5812(6) 0.5005(5) 0.0278(11) Uani 1 1 d .
H14 H 0.0442 0.6363 0.5118 0.033 Uiso 1 1 calc R
C15 C 0.0804(2) 0.5026(6) 0.3808(4) 0.0272(10) Uani 1 1 d .
C16 C 0.0243(2) 0.5006(6) 0.2764(5) 0.0342(12) Uani 1 1 d .
H16 H -0.0125 0.5557 0.2889 0.041 Uiso 1 1 calc R
C17 C 0.0224(2) 0.4227(6) 0.1608(5) 0.0382(13) Uani 1 1 d .
H17 H -0.0156 0.4217 0.0931 0.046 Uiso 1 1 calc R
C18 C 0.0773(2) 0.3421(6) 0.1403(5) 0.0405(14) Uani 1 1 d .
H18 H 0.0762 0.2895 0.0575 0.049 Uiso 1 1 calc R
C19 C 0.1317(2) 0.3391(6) 0.2382(5) 0.0391(13) Uani 1 1 d .
H19 H 0.1676 0.2822 0.2229 0.047 Uiso 1 1 calc R
C20 C 0.1360(2) 0.4193(5) 0.3632(5) 0.0279(11) 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'
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
S1 Cu1 S1 180.00(6) 3_665 .
S1 Cu1 S2 102.32(5) 3_665 .
S1 Cu1 S2 77.68(5) . .
S1 Cu1 S2 77.68(5) 3_665 3_665
S1 Cu1 S2 102.32(5) . 3_665
S2 Cu1 S2 180.0 . 3_665
C1 S1 Cu1 84.90(16) . .
C1 S2 Cu1 83.88(16) . .
C1 N1 C2 123.1(4) . .
C1 N1 C3 124.6(4) . .
C2 N1 C3 112.2(4) . .
C4 N2 C5 109.6(4) . .
C4 N2 C6 111.1(4) . .
C5 N2 C6 110.4(4) . .
N1 C1 S1 123.0(4) . .
N1 C1 S2 123.5(4) . .
S1 C1 S2 113.4(3) . .
N1 C2 C4 109.2(4) . .
N1 C3 C5 110.3(4) . .
N2 C4 C2 110.0(4) . .
N2 C5 C3 110.5(4) . .
N2 C6 C7 113.2(4) . .
C8 C7 C20 119.9(4) . .
C8 C7 C6 118.7(4) . .
C20 C7 C6 121.4(4) . .
C7 C8 C13 120.0(4) . .
C7 C8 C9 123.2(4) . .
C13 C8 C9 116.8(4) . .
C10 C9 C8 121.9(5) . .
C9 C10 C11 120.4(5) . .
C12 C11 C10 120.1(5) . .
C11 C12 C13 121.0(5) . .
C14 C13 C12 121.1(4) . .
C14 C13 C8 119.3(4) . .
C12 C13 C8 119.6(5) . .
C15 C14 C13 121.5(4) . .
C14 C15 C16 120.8(4) . .
C14 C15 C20 119.5(4) . .
C16 C15 C20 119.6(4) . .
C17 C16 C15 121.5(5) . .
C16 C17 C18 119.7(5) . .
C19 C18 C17 120.7(5) . .
C18 C19 C20 121.6(5) . .
C7 C20 C19 123.5(4) . .
C7 C20 C15 119.7(4) . .
C19 C20 C15 116.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2694(13) 3_665
Cu1 S1 2.2694(13) .
Cu1 S2 2.3008(14) .
Cu1 S2 2.3008(14) 3_665
S1 C1 1.713(5) .
S2 C1 1.715(5) .
N1 C1 1.323(6) .
N1 C2 1.456(6) .
N1 C3 1.461(6) .
N2 C4 1.449(6) .
N2 C5 1.459(6) .
N2 C6 1.466(6) .
C2 C4 1.525(6) .
C3 C5 1.509(7) .
C6 C7 1.511(6) .
C7 C8 1.406(6) .
C7 C20 1.410(7) .
C8 C13 1.427(6) .
C8 C9 1.432(6) .
C9 C10 1.349(7) .
C10 C11 1.418(7) .
C11 C12 1.347(7) .
C12 C13 1.423(6) .
C13 C14 1.394(6) .
C14 C15 1.386(6) .
C15 C16 1.426(6) .
C15 C20 1.430(6) .
C16 C17 1.343(7) .
C17 C18 1.415(7) .
C18 C19 1.365(7) .
C19 C20 1.429(7) .
