#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011407.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_7011407
loop_
_publ_author_name
'Paula L. Caradoc-Davies'
'Lyall R. Hanton'
'Justin M. Hodgkiss'
'Mark D. Spicer'
_publ_section_title
;
 Methyl group influence on the formation of CuI complexes with
 thio-pyridine ligands
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1581
_journal_page_last               1585
_journal_paper_doi               10.1039/b111400j
_journal_year                    2002
_chemical_formula_sum            'C26 H28 Cu4 I4 N4 S2'
_chemical_formula_weight         1222.40
_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                90.000(5)
_cell_angle_beta                 100.080(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.354(5)
_cell_length_b                   16.245(5)
_cell_length_c                   10.528(5)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.33
_cell_volume                     1743.5(13)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21993
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    6.091
_exptl_absorpt_correction_T_max  0.5780
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.151
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0370
_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)+(0.0607P)²+5.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2967
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111400j.txt
_cod_data_source_block           '[Cu4(L2)2I4]'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011407
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 0.3085(6) 0.1299(5) 0.1562(7) 0.0545(18) Uani 1 1 d . . .
H1 H 0.3067 0.1844 0.1831 0.065 Uiso 1 1 calc R . .
C2 C 0.3416(7) 0.1125(7) 0.0367(8) 0.067(2) Uani 1 1 d . . .
H2 H 0.3614 0.1548 -0.0163 0.080 Uiso 1 1 calc R . .
C3 C 0.3445(7) 0.0330(7) -0.0018(7) 0.070(3) Uani 1 1 d . . .
H3 H 0.3662 0.0210 -0.0819 0.084 Uiso 1 1 calc R . .
C4 C 0.3158(6) -0.0309(6) 0.0763(6) 0.0549(19) Uani 1 1 d . . .
H4 H 0.3184 -0.0855 0.0505 0.066 Uiso 1 1 calc R . .
C5 C 0.2827(5) -0.0098(4) 0.1950(5) 0.0353(12) Uani 1 1 d . . .
C6 C 0.2526(6) -0.0747(4) 0.2873(6) 0.0380(13) Uani 1 1 d . . .
H6A H 0.3286 -0.0821 0.3546 0.046 Uiso 1 1 calc R . .
H6B H 0.2362 -0.1265 0.2414 0.046 Uiso 1 1 calc R . .
C7 C -0.0182(6) -0.0517(4) 0.2196(6) 0.0371(13) Uani 1 1 d . . .
H7A H -0.0987 -0.0310 0.2429 0.045 Uiso 1 1 calc R . .
H7B H 0.0053 -0.0160 0.1533 0.045 Uiso 1 1 calc R . .
C8 C -0.0404(5) -0.1384(3) 0.1668(5) 0.0325(11) Uani 1 1 d . . .
C9 C 0.0030(6) -0.1621(4) 0.0549(6) 0.0426(14) Uani 1 1 d . . .
H9 H 0.0437 -0.1245 0.0083 0.051 Uiso 1 1 calc R . .
C10 C -0.0155(8) -0.2434(5) 0.0135(6) 0.0556(18) Uani 1 1 d . . .
H10 H 0.0132 -0.2610 -0.0609 0.067 Uiso 1 1 calc R . .
C11 C -0.0773(7) -0.2977(4) 0.0849(6) 0.0490(16) Uani 1 1 d . . .
H11 H -0.0904 -0.3522 0.0586 0.059 Uiso 1 1 calc R . .
C12 C -0.1191(6) -0.2709(4) 0.1946(6) 0.0393(13) Uani 1 1 d . . .
C13 C -0.1865(8) -0.3278(4) 0.2735(8) 0.0599(19) Uani 1 1 d . . .
H13A H -0.1394 -0.3288 0.3605 0.090 Uiso 1 1 calc R . .
H13B H -0.1889 -0.3822 0.2376 0.090 Uiso 1 1 calc R . .
H13C H -0.2744 -0.3088 0.2729 0.090 Uiso 1 1 calc R . .
N1 N 0.2790(5) 0.0691(3) 0.2342(5) 0.0367(11) Uani 1 1 d . . .
N2 N -0.0995(4) -0.1920(3) 0.2362(4) 0.0315(10) Uani 1 1 d . . .
S1 S 0.11217(16) -0.04951(10) 0.36092(14) 0.0398(3) Uani 1 1 d . . .
Cu1 Cu 0.20016(8) 0.08802(5) 0.39735(7) 0.0413(2) Uani 1 1 d . . .
Cu2 Cu -0.15727(7) -0.15795(4) 0.39963(7) 0.03892(19) Uani 1 1 d . . .
I1 I -0.35896(4) -0.06111(2) 0.38049(4) 0.03757(13) Uani 1 1 d . . .
I2 I -0.05997(5) -0.22081(3) 0.61951(4) 0.05549(16) 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'
I I -0.4742 1.8119 '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 121.2(8) . . ?
C3 C2 C1 119.1(7) . . ?
C2 C3 C4 121.1(7) . . ?
C3 C4 C5 117.3(8) . . ?
N1 C5 C4 122.2(6) . . ?
N1 C5 C6 116.6(5) . . ?
C4 C5 C6 121.2(6) . . ?
C5 C6 S1 113.0(4) . . ?
C8 C7 S1 111.1(4) . . ?
N2 C8 C9 121.7(5) . . ?
N2 C8 C7 117.0(5) . . ?
C9 C8 C7 121.2(5) . . ?
C8 C9 C10 118.8(6) . . ?
C11 C10 C9 119.0(6) . . ?
C12 C11 C10 119.8(6) . . ?
N2 C12 C11 121.3(6) . . ?
N2 C12 C13 117.5(5) . . ?
C11 C12 C13 121.2(6) . . ?
C5 N1 C1 119.0(6) . . ?
C5 N1 Cu1 115.9(4) . . ?
C1 N1 Cu1 124.4(5) . . ?
C8 N2 C12 119.3(5) . . ?
C8 N2 Cu2 121.4(4) . . ?
C12 N2 Cu2 119.3(4) . . ?
C6 S1 C7 100.4(3) . . ?
C6 S1 Cu1 88.2(2) . . ?
C7 S1 Cu1 110.6(2) . . ?
N1 Cu1 S1 85.57(15) . . ?
N1 Cu1 Cu2 158.53(15) . 3_556 ?
S1 Cu1 Cu2 115.62(5) . 3_556 ?
N1 Cu1 I2 111.60(14) . 3_556 ?
S1 Cu1 I2 124.61(6) . 3_556 ?
Cu2 Cu1 I2 60.27(3) 3_556 3_556 ?
N1 Cu1 I1 116.00(14) . 3_556 ?
S1 Cu1 I1 98.40(5) . 3_556 ?
Cu2 Cu1 I1 60.09(4) 3_556 3_556 ?
I2 Cu1 I1 116.87(3) 3_556 3_556 ?
N2 Cu2 Cu1 167.68(14) . 3_556 ?
N2 Cu2 I2 122.50(14) . . ?
Cu1 Cu2 I2 61.05(4) 3_556 . ?
N2 Cu2 I1 117.36(13) . . ?
Cu1 Cu2 I1 62.28(3) 3_556 . ?
I2 Cu2 I1 119.63(3) . . ?
Cu2 I1 Cu1 57.62(3) . 3_556 ?
Cu2 I2 Cu1 58.69(3) . 3_556 ?
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 1.353(8) . ?
C1 C2 1.390(11) . ?
C2 C3 1.355(13) . ?
C3 C4 1.388(12) . ?
C4 C5 1.395(8) . ?
C5 N1 1.349(8) . ?
C5 C6 1.504(8) . ?
C6 S1 1.810(6) . ?
C7 C8 1.517(8) . ?
C7 S1 1.826(6) . ?
C8 N2 1.350(7) . ?
C8 C9 1.387(8) . ?
C9 C10 1.393(10) . ?
C10 C11 1.387(10) . ?
C11 C12 1.372(9) . ?
C12 N2 1.360(7) . ?
C12 C13 1.494(10) . ?
N1 Cu1 2.050(5) . ?
N2 Cu2 1.995(5) . ?
S1 Cu1 2.4179(18) . ?
Cu1 Cu2 2.5275(13) 3_556 ?
Cu1 I2 2.5887(11) 3_556 ?
Cu1 I1 2.6493(13) 3_556 ?
Cu2 Cu1 2.5275(14) 3_556 ?
Cu2 I2 2.5690(13) . ?
Cu2 I1 2.5941(12) . ?
I1 Cu1 2.6493(13) 3_556 ?
I2 Cu1 2.5887(11) 3_556 ?
