#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009755.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_7009755
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            'C12 H31 Cl Cu N8 O8 S'
_chemical_formula_weight         546.50
_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                93.835(2)
_cell_angle_beta                 108.332(2)
_cell_angle_gamma                104.004(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3861(7)
_cell_length_b                   11.7910(10)
_cell_length_c                   12.5520(10)
_cell_measurement_reflns_used    7150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.30
_cell_volume                     1129.28(16)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART 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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11690
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0297
_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)+(0.0545P)²+0.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                4572
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003427o.txt
_cod_data_source_block           CUCGET
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_sg_symbol_H-M      P-1
_cod_database_code               7009755
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 0.61118(3) 0.823497(16) 0.525201(16) 0.01635(7) Uani 1 1 d . . .
C101 C 0.8791(2) 0.88265(15) 0.74522(14) 0.0210(4) Uani 1 1 d . . .
H10A H 0.8362 0.9202 0.7995 0.025 Uiso 1 1 calc R . .
H10B H 1.0082 0.9029 0.7780 0.025 Uiso 1 1 calc R . .
N102 N 0.82685(19) 0.92642(12) 0.63678(12) 0.0172(3) Uani 1 1 d . . .
C103 C 0.9228(2) 1.02723(14) 0.62756(14) 0.0166(3) Uani 1 1 d . . .
N104 N 0.87788(19) 1.07600(12) 0.52832(12) 0.0178(3) Uani 1 1 d . . .
H104 H 0.9547 1.1404 0.5253 0.021 Uiso 1 1 calc R . .
C105 C 0.7299(2) 1.03696(14) 0.43480(14) 0.0173(3) Uani 1 1 d . . .
N106 N 0.60863(18) 0.94179(12) 0.42268(12) 0.0179(3) Uani 1 1 d . . .
H106 H 0.5144 0.9282 0.3620 0.021 Uiso 1 1 calc R . .
N131 N 1.07264(19) 1.09245(12) 0.70643(12) 0.0203(3) Uani 1 1 d . . .
H13A H 1.1139 1.0677 0.7715 0.024 Uiso 1 1 calc R . .
H13B H 1.1297 1.1600 0.6932 0.024 Uiso 1 1 calc R . .
O151 O 0.73374(16) 1.11372(10) 0.36212(10) 0.0200(3) Uani 1 1 d . . .
C152 C 0.5912(2) 1.08470(15) 0.25377(15) 0.0227(4) Uani 1 1 d . . .
H15A H 0.4779 1.0740 0.2661 0.027 Uiso 1 1 calc R . .
H15B H 0.5888 1.0103 0.2110 0.027 Uiso 1 1 calc R . .
C153 C 0.6215(3) 1.18522(16) 0.18863(16) 0.0288(4) Uani 1 1 d . . .
H15C H 0.5276 1.1679 0.1147 0.043 Uiso 1 1 calc R . .
H15D H 0.7341 1.1952 0.1772 0.043 Uiso 1 1 calc R . .
H15E H 0.6224 1.2581 0.2314 0.043 Uiso 1 1 calc R . .
C201 C 0.8019(2) 0.74888(15) 0.72537(15) 0.0237(4) Uani 1 1 d . . .
H20A H 0.8773 0.7095 0.6988 0.028 Uiso 1 1 calc R . .
H20B H 0.7954 0.7218 0.7972 0.028 Uiso 1 1 calc R . .
N202 N 0.62589(19) 0.71771(12) 0.63944(12) 0.0185(3) Uani 1 1 d . . .
C203 C 0.5229(2) 0.61285(14) 0.63094(14) 0.0186(3) Uani 1 1 d . . .
N204 N 0.3618(2) 0.57374(12) 0.54510(12) 0.0211(3) Uani 1 1 d . . .
H204 H 0.2929 0.5065 0.5502 0.025 Uiso 1 1 calc R . .
C205 C 0.2956(2) 0.62589(15) 0.45331(14) 0.0189(3) Uani 1 1 d . . .
N206 N 0.37510(19) 0.72597(12) 0.43486(12) 0.0188(3) Uani 1 1 d . . .
H206 H 0.3178 0.7537 0.3756 0.023 Uiso 1 1 calc R . .
N231 N 0.5554(2) 0.53344(13) 0.69970(13) 0.0244(3) Uani 1 1 d . . .
H23A H 0.6543 0.5501 0.7573 0.029 Uiso 1 1 calc R . .
H23B H 0.4778 0.4643 0.6875 0.029 Uiso 1 1 calc R . .
O251 O 0.14041(16) 0.55517(11) 0.38904(10) 0.0225(3) Uani 1 1 d . . .
C252 C 0.0506(2) 0.59028(15) 0.28284(15) 0.0209(4) Uani 1 1 d . . .
H25A H 0.1254 0.6023 0.2350 0.025 Uiso 1 1 calc R . .
H25B H 0.0219 0.6651 0.2977 0.025 Uiso 1 1 calc R . .
C253 C -0.1136(2) 0.49212(16) 0.22417(16) 0.0267(4) Uani 1 1 d . . .
H25C H -0.1784 0.5124 0.1517 0.040 Uiso 1 1 calc R . .
H25D H -0.1864 0.4813 0.2724 0.040 Uiso 1 1 calc R . .
H25E H -0.0833 0.4187 0.2101 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.78566(6) 0.69504(3) 0.42002(4) 0.02142(10) Uani 1 1 d . . .
S1 S 0.20247(6) 0.80988(4) 0.10943(4) 0.02076(11) Uani 1 1 d . . .
O11 O 0.28876(16) 0.71050(10) 0.08064(11) 0.0241(3) Uani 1 1 d . . .
O12 O 0.27078(16) 0.84313(11) 0.23167(10) 0.0235(3) Uani 1 1 d . . .
O13 O 0.2525(2) 0.90637(12) 0.05140(12) 0.0349(3) Uani 1 1 d . . .
O14 O 0.01775(18) 0.74757(12) 0.06540(13) 0.0338(3) Uani 1 1 d . . .
C12 C 0.4804(2) 0.74534(16) 0.12076(17) 0.0267(4) Uani 1 1 d . . .
H1A H 0.5274 0.7540 0.2047 0.032 Uiso 1 1 calc R . .
H1B H 0.5247 0.8221 0.0977 0.032 Uiso 1 1 calc R . .
C13 C 0.5374(3) 0.65053(17) 0.06881(19) 0.0316(4) Uani 1 1 d . . .
H1C H 0.6654 0.6719 0.0943 0.047 Uiso 1 1 calc R . .
H1E H 0.4904 0.6428 -0.0142 0.047 Uiso 1 1 calc R . .
H1E H 0.4935 0.5751 0.0925 0.047 Uiso 1 1 calc R . .
O1W O -0.1680(2) 0.54441(12) -0.08960(11) 0.0322(3) Uani 1 1 d D . .
H1WB H -0.108(3) 0.5975(12) -0.0369(12) 0.038(7) Uiso 1 1 d D . .
H1WA H -0.167(4) 0.4828(10) -0.0632(17) 0.068(10) Uiso 1 1 d D . .
O2W O 0.19926(19) 1.09744(12) -0.05314(11) 0.0278(3) Uani 1 1 d D . .
H2WB H 0.140(3) 1.1334(17) -0.0325(19) 0.047(8) Uiso 1 1 d D . .
H2WA H 0.205(3) 1.0436(14) -0.0160(17) 0.043(7) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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 N202 84.63(6) . . y
N102 Cu1 N206 169.18(6) . . y
N202 Cu1 N206 90.70(6) . . y
N102 Cu1 N106 90.56(6) . . y
N202 Cu1 N106 174.59(5) . . y
N206 Cu1 N106 93.62(6) . . y
N102 C101 C201 108.96(13) . . ?
N102 C101 H10A 109.9 . . ?
C201 C101 H10A 109.9 . . ?
N102 C101 H10B 109.9 . . ?
C201 C101 H10B 109.9 . . ?
H10A C101 H10B 108.3 . . ?
C103 N102 C101 117.75(14) . . ?
C103 N102 Cu1 128.72(12) . . ?
C101 N102 Cu1 113.50(10) . . ?
N102 C103 N131 125.91(16) . . ?
N102 C103 N104 120.86(15) . . ?
N131 C103 N104 113.20(14) . . ?
C105 N104 C103 128.36(14) . . ?
C105 N104 H104 115.8 . . ?
C103 N104 H104 115.8 . . ?
N106 C105 O151 127.08(16) . . ?
N106 C105 N104 124.01(16) . . ?
O151 C105 N104 108.90(14) . . ?
C105 N106 Cu1 126.81(12) . . ?
C105 N106 H106 116.6 . . ?
Cu1 N106 H106 116.6 . . ?
C103 N131 H13A 120.0 . . ?
C103 N131 H13B 120.0 . . ?
H13A N131 H13B 120.0 . . ?
C105 O151 C152 117.39(13) . . ?
O151 C152 C153 107.53(14) . . ?
O151 C152 H15A 110.2 . . ?
C153 C152 H15A 110.2 . . ?
O151 C152 H15B 110.2 . . ?
C153 C152 H15B 110.2 . . ?
H15A C152 H15B 108.5 . . ?
C152 C153 H15C 109.5 . . ?
C152 C153 H15D 109.5 . . ?
H15C C153 H15D 109.5 . . ?
C152 C153 H15E 109.5 . . ?
H15C C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
N202 C201 C101 108.97(14) . . ?
N202 C201 H20A 109.9 . . ?
C101 C201 H20A 109.9 . . ?
N202 C201 H20B 109.9 . . ?
C101 C201 H20B 109.9 . . ?
H20A C201 H20B 108.3 . . ?
C203 N202 C201 117.79(14) . . ?
C203 N202 Cu1 127.84(12) . . ?
C201 N202 Cu1 111.45(11) . . ?
N202 C203 N231 126.16(16) . . ?
N202 C203 N204 120.76(16) . . ?
N231 C203 N204 113.08(15) . . ?
C205 N204 C203 128.47(15) . . ?
C205 N204 H204 115.8 . . ?
C203 N204 H204 115.8 . . ?
N206 C205 O251 127.36(16) . . ?
N206 C205 N204 124.11(15) . . ?
O251 C205 N204 108.52(14) . . ?
C205 N206 Cu1 126.61(12) . . ?
C205 N206 H206 116.7 . . ?
Cu1 N206 H206 116.7 . . ?
C203 N231 H23A 120.0 . . ?
C203 N231 H23B 120.0 . . ?
H23A N231 H23B 120.0 . . ?
C205 O251 C252 117.82(13) . . ?
O251 C252 C253 106.85(14) . . ?
O251 C252 H25A 110.4 . . ?
C253 C252 H25A 110.4 . . ?
O251 C252 H25B 110.4 . . ?
C253 C252 H25B 110.4 . . ?
H25A C252 H25B 108.6 . . ?
C252 C253 H25C 109.5 . . ?
C252 C253 H25D 109.5 . . ?
H25C C253 H25D 109.5 . . ?
C252 C253 H25E 109.5 . . ?
H25C C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
O13 S1 O12 112.51(8) . . ?
O13 S1 O14 114.26(9) . . ?
O12 S1 O14 113.53(9) . . ?
O13 S1 O11 106.78(8) . . ?
O12 S1 O11 106.61(7) . . ?
O14 S1 O11 102.04(7) . . ?
C12 O11 S1 115.34(10) . . ?
O11 C12 C13 107.89(15) . . ?
O11 C12 H1A 110.1 . . ?
C13 C12 H1A 110.1 . . ?
O11 C12 H1B 110.1 . . ?
C13 C12 H1B 110.1 . . ?
H1A C12 H1B 108.4 . . ?
C12 C13 H1C 109.5 . . ?
C12 C13 H1E 109.5 . . ?
H1C C13 H1E 109.5 . . ?
C12 C13 H1E 109.5 . . ?
H1C C13 H1E 109.5 . . ?
H1E C13 H1E 109.5 . . ?
H1WB O1W H1WA 105.7(8) . . ?
H2WB O2W H2WA 106.1(9) . . ?
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 1.9550(14) . y
Cu1 N202 1.9569(14) . y
Cu1 N206 1.9594(14) . y
Cu1 N106 1.9594(14) . y
C101 N102 1.463(2) . ?
C101 C201 1.523(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
N102 C103 1.299(2) . ?
C103 N131 1.341(2) . ?
C103 N104 1.389(2) . ?
N104 C105 1.366(2) . ?
N104 H104 0.8800 . ?
C105 N106 1.282(2) . ?
C105 O151 1.329(2) . ?
N106 H106 0.8800 . ?
N131 H13A 0.8800 . ?
N131 H13B 0.8800 . ?
O151 C152 1.453(2) . ?
C152 C153 1.501(2) . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C153 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C201 N202 1.470(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
N202 C203 1.301(2) . ?
C203 N231 1.334(2) . ?
C203 N204 1.384(2) . ?
N204 C205 1.368(2) . ?
N204 H204 0.8800 . ?
C205 N206 1.282(2) . ?
C205 O251 1.328(2) . ?
N206 H206 0.8800 . ?
N231 H23A 0.8800 . ?
N231 H23B 0.8800 . ?
O251 C252 1.452(2) . ?
C252 C253 1.502(2) . ?
C252 H25A 0.9900 . ?
C252 H25B 0.9900 . ?
C253 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
S1 O13 1.4397(15) . ?
S1 O12 1.4471(13) . ?
S1 O14 1.4495(14) . ?
S1 O11 1.5955(13) . ?
O11 C12 1.466(2) . ?
C12 C13 1.503(3) . ?
C12 H1A 0.9900 . ?
C12 H1B 0.9900 . ?
C13 H1C 0.9800 . ?
C13 H1E 0.9800 . ?
C13 H1E 0.9800 . ?
O1W H1WB 0.816(5) . ?
O1W H1WA 0.818(5) . ?
O2W H2WB 0.816(5) . ?
O2W H2WA 0.814(5) . ?
