#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009753.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_7009753
loop_
_publ_author_name
'Blake, Alexander J.'
'Hubberstey, Peter'
'Suksangpanya, Unchulee'
'Wilson, Claire L.'
_publ_section_title
;
 Anion recognition by conservation of hydrogen-bonding patterns in
 salts of copper(II) co-ordinated by tetradentate
 bis(amidino-O-alkylurea) ligands †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3873
_journal_paper_doi               10.1039/b003427o
_journal_year                    2000
_chemical_formula_sum            'C10 H24 Cu N8 O10 S2'
_chemical_formula_weight         544.03
_chemical_name_common            '[CuL](MeOSO3)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.325(2)
_cell_angle_beta                 98.612(2)
_cell_angle_gamma                98.146(2)
_cell_formula_units_Z            2
_cell_length_a                   10.097(1)
_cell_length_b                   10.143(1)
_cell_length_c                   11.550(1)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.26
_cell_volume                     1038.21(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       Omega
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10810
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhomboid
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3707
_reflns_number_total             4835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003427o.txt
_cod_data_source_block           CUDENT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1038.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68740(3) 0.40872(3) 0.35532(3) 0.01958(11) Uani 1 1 d . . .
C101 C 0.7234(3) 0.1702(3) 0.1285(3) 0.0262(6) Uani 1 1 d . . .
H10A H 0.8006 0.2121 0.1010 0.031 Uiso 1 1 calc R . .
H10B H 0.6697 0.0769 0.0534 0.031 Uiso 1 1 calc R . .
N102 N 0.6355(2) 0.2761(2) 0.1701(2) 0.0195(5) Uani 1 1 d . . .
C103 C 0.5479(3) 0.2839(3) 0.0802(3) 0.0211(6) Uani 1 1 d . . .
N104 N 0.4657(2) 0.3866(2) 0.1113(2) 0.0224(5) Uani 1 1 d . . .
H104 H 0.4011 0.3775 0.0464 0.027 Uiso 1 1 calc R . .
C105 C 0.4730(3) 0.5000(3) 0.2305(3) 0.0211(6) Uani 1 1 d . . .
N106 N 0.5576(2) 0.5271(2) 0.3359(2) 0.0200(5) Uani 1 1 d . . .
H106 H 0.5570 0.6067 0.4063 0.024 Uiso 1 1 calc R . .
N131 N 0.5255(3) 0.1980(3) -0.0481(2) 0.0306(6) Uani 1 1 d . . .
H13A H 0.5724 0.1291 -0.0777 0.037 Uiso 1 1 calc R . .
H13B H 0.4639 0.2104 -0.1030 0.037 Uiso 1 1 calc R . .
O151 O 0.3763(2) 0.5728(2) 0.21690(19) 0.0281(5) Uani 1 1 d . . .
C152 C 0.3793(3) 0.7117(3) 0.3261(3) 0.0306(7) Uani 1 1 d . . .
H15A H 0.3027 0.7530 0.3036 0.046 Uiso 1 1 calc R . .
H15B H 0.4665 0.7819 0.3463 0.046 Uiso 1 1 calc R . .
H15C H 0.3706 0.6944 0.4024 0.046 Uiso 1 1 calc R . .
C201 C 0.7787(3) 0.1389(3) 0.2423(3) 0.0223(6) Uani 1 1 d . . .
H20A H 0.7096 0.0626 0.2469 0.027 Uiso 1 1 calc R . .
H20B H 0.8633 0.1011 0.2300 0.027 Uiso 1 1 calc R . .
N202 N 0.8092(2) 0.2771(2) 0.3631(2) 0.0196(5) Uani 1 1 d . . .
C203 C 0.8948(3) 0.2869(3) 0.4632(3) 0.0188(5) Uani 1 1 d . . .
N204 N 0.9259(2) 0.4121(2) 0.5818(2) 0.0209(5) Uani 1 1 d . . .
H204 H 0.9966 0.4194 0.6406 0.025 Uiso 1 1 calc R . .
C205 C 0.8589(3) 0.5262(3) 0.6179(3) 0.0206(6) Uani 1 1 d . . .
N206 N 0.7601(2) 0.5379(2) 0.5421(2) 0.0223(5) Uani 1 1 d . . .
H206 H 0.7205 0.6121 0.5777 0.027 Uiso 1 1 calc R . .
N231 N 0.9643(2) 0.1835(2) 0.4635(2) 0.0238(5) Uani 1 1 d . . .
H23A H 0.9533 0.1012 0.3916 0.029 Uiso 1 1 calc R . .
H23B H 1.0209 0.1981 0.5356 0.029 Uiso 1 1 calc R . .
O251 O 0.9135(2) 0.6191(2) 0.74390(18) 0.0264(5) Uani 1 1 d . . .
C252 C 0.8590(3) 0.7489(3) 0.8019(3) 0.0298(7) Uani 1 1 d . . .
H25A H 0.9077 0.8071 0.8937 0.045 Uiso 1 1 calc R . .
H25B H 0.7608 0.7184 0.7965 0.045 Uiso 1 1 calc R . .
H25C H 0.8713 0.8095 0.7550 0.045 Uiso 1 1 calc R . .
S1 S 0.40458(7) 0.10308(7) 0.31310(7) 0.02322(17) Uani 1 1 d . . .
S2 S 0.83749(8) 0.70673(8) 0.19737(7) 0.02457(17) Uani 1 1 d . . .
O11 O 0.4289(2) 0.2620(2) 0.39419(19) 0.0270(5) Uani 1 1 d . . .
O12 O 0.3666(2) 0.0617(2) 0.1754(2) 0.0345(5) Uani 1 1 d . . .
O13 O 0.5111(2) 0.0387(2) 0.3507(2) 0.0301(5) Uani 1 1 d . . .
O14 O 0.2653(2) 0.0311(2) 0.3348(2) 0.0318(5) Uani 1 1 d . . .
C141 C 0.2630(3) 0.0560(4) 0.4666(3) 0.0344(7) Uani 1 1 d . . .
H14A H 0.1730 0.0063 0.4680 0.052 Uiso 1 1 calc R . .
H14B H 0.2794 0.1628 0.5226 0.052 Uiso 1 1 calc R . .
H14C H 0.3349 0.0157 0.4987 0.052 Uiso 1 1 calc R . .
O21 O 0.8639(2) 0.5897(2) 0.2332(2) 0.0349(5) Uani 1 1 d . . .
O22 O 0.6947(2) 0.6923(2) 0.1472(2) 0.0352(5) Uani 1 1 d . . .
O23 O 0.9090(2) 0.8525(2) 0.29922(19) 0.0331(5) Uani 1 1 d . . .
C241 C 1.0470(4) 0.6923(4) 0.0919(4) 0.0472(9) Uani 1 1 d . . .
H24A H 1.0739 0.6757 0.0098 0.071 Uiso 1 1 calc R . .
H24B H 1.0702 0.6166 0.1184 0.071 Uiso 1 1 calc R . .
H24C H 1.0962 0.7910 0.1598 0.071 Uiso 1 1 calc R . .
O24 O 0.8996(2) 0.6826(2) 0.0736(2) 0.0364(5) 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'
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
N102 Cu1 N106 91.70(9) . . y
N102 Cu1 N202 84.42(9) . . y
N106 Cu1 N202 175.71(9) . . y
N102 Cu1 N206 173.65(9) . . y
N106 Cu1 N206 93.79(9) . . y
N202 Cu1 N206 90.19(9) . . y
N102 C101 C201 108.7(2) . . ?
C103 N102 C101 117.8(2) . . ?
C103 N102 Cu1 128.01(18) . . ?
C101 N102 Cu1 113.49(16) . . ?
N102 C103 N131 125.6(2) . . ?
N102 C103 N104 121.3(2) . . ?
N131 C103 N104 113.1(2) . . ?
C105 N104 C103 127.7(2) . . ?
N106 C105 O151 127.1(2) . . ?
N106 C105 N104 124.6(2) . . ?
O151 C105 N104 108.3(2) . . ?
C105 N106 Cu1 126.09(18) . . ?
C105 O151 C152 117.8(2) . . ?
N202 C201 C101 108.6(2) . . ?
C203 N202 C201 117.8(2) . . ?
C203 N202 Cu1 128.80(18) . . ?
C201 N202 Cu1 112.54(16) . . ?
N202 C203 N231 125.2(2) . . ?
N202 C203 N204 121.2(2) . . ?
N231 C203 N204 113.5(2) . . ?
C205 N204 C203 127.2(2) . . ?
N206 C205 O251 127.0(2) . . ?
N206 C205 N204 124.5(2) . . ?
O251 C205 N204 108.5(2) . . ?
C205 N206 Cu1 127.02(19) . . ?
C205 O251 C252 117.8(2) . . ?
O13 S1 O12 114.94(13) . . ?
O13 S1 O11 112.74(13) . . ?
O12 S1 O11 113.32(12) . . ?
O13 S1 O14 107.70(12) . . ?
O12 S1 O14 100.84(13) . . ?
O11 S1 O14 106.00(12) . . ?
O22 S2 O23 115.08(13) . . ?
O22 S2 O21 113.56(14) . . ?
O23 S2 O21 111.69(13) . . ?
O22 S2 O24 102.09(13) . . ?
O23 S2 O24 106.76(13) . . ?
O21 S2 O24 106.57(13) . . ?
C141 O14 S1 116.66(19) . . ?
C241 O24 S2 116.4(2) . . ?
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
Cu1 N102 1.938(2) . y
Cu1 N106 1.947(2) . y
Cu1 N202 1.958(2) . y
Cu1 N206 1.958(2) . y
C101 N102 1.464(3) . ?
C101 C201 1.521(4) . ?
N102 C103 1.295(3) . ?
C103 N131 1.337(3) . ?
C103 N104 1.390(3) . ?
N104 C105 1.366(3) . ?
C105 N106 1.278(3) . ?
C105 O151 1.333(3) . ?
O151 C152 1.445(3) . ?
C201 N202 1.464(3) . ?
N202 C203 1.295(3) . ?
C203 N231 1.342(3) . ?
C203 N204 1.383(3) . ?
N204 C205 1.371(3) . ?
C205 N206 1.278(3) . ?
C205 O251 1.339(3) . ?
O251 C252 1.440(3) . ?
S1 O13 1.436(2) . ?
S1 O12 1.440(2) . ?
S1 O11 1.4526(19) . ?
S1 O14 1.594(2) . ?
S2 O22 1.433(2) . ?
S2 O23 1.450(2) . ?
S2 O21 1.453(2) . ?
S2 O24 1.587(2) . ?
O14 C141 1.441(4) . ?
C241 O24 1.455(4) . ?
