#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204546.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_7204546
loop_
_publ_author_name
'Suksangpanya, Unchulee'
'Blake, Alexander J.'
'Hubberstey, Peter'
'Parker, David J.'
'Teat, Simon J.'
'Wilson, Claire'
_publ_section_title
;
 Complementarity of halide-mediated hydrogen-bonding and alkyl
 substitution in the construction of two-dimensional rhombic (4,4)
 grids using bis(N-alkylamidino-O-alkylurea)copper(ii) halides
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              10
_journal_paper_doi               10.1039/b210185h
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C20 H28 Cu N8 O2 2+, 2(Cl -), 2(C H4 O)'
_chemical_formula_sum            'C22 H36 Cl2 Cu N8 O4'
_chemical_formula_weight         611.03
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens
'placed geometrically, except NH and OH located by deltaF'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.853(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5807(11)
_cell_length_b                   14.250(2)
_cell_length_c                   12.114(2)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     1393.2(4)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.040
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7396
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 1997) - SHELXTL version 5.1'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelepiped plate'
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment
'riding on parent atom, except NH and OH refined with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0366
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1726
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210185h.txt
_cod_data_source_block           CUBZCL
_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      P2(1)/c
_cod_database_code               7204546
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_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu Uani 1.00000 0.00000 0.50000 1.000 0.0236(2) . .
O141 O Uani 0.9805(2) -0.00337(16) 0.84198(15) 1.000 0.0379(7) . .
N101 N Uani 0.7853(3) 0.05627(17) 0.4847(2) 1.000 0.0253(8) . .
N103 N Uani 0.7969(3) 0.04712(16) 0.67938(19) 1.000 0.0244(8) . .
N105 N Uani 1.0479(3) -0.00787(18) 0.67031(19) 1.000 0.0265(8) . .
N121 N Uani 0.5707(3) 0.11311(16) 0.5454(2) 1.000 0.0253(8) . .
C102 C Uani 0.7189(3) 0.07206(18) 0.5642(2) 1.000 0.0226(9) . .
C104 C Uani 0.9514(3) 0.0098(2) 0.7275(2) 1.000 0.0256(9) . .
C122 C Uani 0.4709(3) 0.1496(2) 0.4327(2) 1.000 0.0281(10) . .
C123 C Uani 0.3034(3) 0.18496(19) 0.4278(3) 1.000 0.0267(10) . .
C124 C Uani 0.2027(4) 0.2222(2) 0.3228(3) 1.000 0.0453(12) . .
C125 C Uani 0.0443(4) 0.2553(2) 0.3087(3) 1.000 0.0511(12) . .
C126 C Uani -0.0134(4) 0.2537(2) 0.4008(3) 1.000 0.0377(11) . .
C127 C Uani 0.0863(4) 0.2181(2) 0.5062(3) 1.000 0.0351(12) . .
C128 C Uani 0.2425(4) 0.1834(2) 0.5194(3) 1.000 0.0306(10) . .
C142 C Uani 1.1418(4) -0.0376(3) 0.9133(3) 1.000 0.0553(13) . .
O1S O Uani 0.6055(2) 0.06754(14) 0.22469(18) 1.000 0.0334(7) . .
C1S C Uani 0.5086(4) 0.1327(2) 0.1411(3) 1.000 0.0419(12) . .
Cl Cl Uani 0.56999(9) 0.37775(5) 0.31609(6) 1.000 0.0323(3) . .
H12A H Uiso 0.53060 0.20050 0.41180 1.000 0.0340 calc R
H12B H Uiso 0.45550 0.10060 0.37440 1.000 0.0340 calc R
H14A H Uiso 1.14610 -0.04350 0.99330 1.000 0.0830 calc R
H14B H Uiso 1.16100 -0.09790 0.88480 1.000 0.0830 calc R
H14C H Uiso 1.22550 0.00560 0.90940 1.000 0.0830 calc R
H101 H Uiso 0.729(3) 0.0714(18) 0.4131(11) 1.000 0.0300 . .
H103 H Uiso 0.743(3) 0.0634(18) 0.7262(19) 1.000 0.0290 . .
H105 H Uiso 1.1448(18) -0.0283(17) 0.714(2) 1.000 0.0320 . .
H121 H Uiso 0.548(3) 0.1249(18) 0.6093(15) 1.000 0.0300 . .
H124 H Uiso 0.24130 0.22530 0.25980 1.000 0.0540 calc R
H125 H Uiso -0.02240 0.27860 0.23640 1.000 0.0610 calc R
H126 H Uiso -0.11850 0.27640 0.39210 1.000 0.0460 calc R
H127 H Uiso 0.04870 0.21720 0.56960 1.000 0.0420 calc R
H128 H Uiso 0.30730 0.15860 0.59130 1.000 0.0370 calc R
H1A H Uiso 0.39380 0.12450 0.13190 1.000 0.0630 calc R
H1B H Uiso 0.54230 0.19540 0.16770 1.000 0.0630 calc R
H1C H Uiso 0.52390 0.12250 0.06720 1.000 0.0630 calc R
H1S H Uiso 0.555(3) 0.0163(12) 0.216(3) 1.000 0.0500 . .
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'
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
N101 Cu N101 180.0 . 3_756 ?
N101 Cu N105 88.73(9) . . y
N101 Cu N105 91.27(9) 3_756 . ?
N101 Cu N105 91.27(9) . 3_756 ?
N101 Cu N105 88.73(9) 3_756 3_756 ?
N105 Cu N105 180.0 . 3_756 ?
C102 N101 Cu 129.6(2) . . ?
C102 N101 H101 117.5(18) . . ?
Cu N101 H101 112.9(17) . . ?
N101 C102 N121 125.4(3) . . ?
N101 C102 N103 121.7(3) . . ?
N121 C102 N103 113.0(2) . . ?
C104 N103 C102 127.1(2) . . ?
C104 N103 H103 118.4(18) . . ?
C102 N103 H103 114.2(18) . . ?
N105 C104 O141 127.6(3) . . ?
N105 C104 N103 124.3(3) . . ?
O141 C104 N103 108.1(2) . . ?
C104 N105 Cu 128.12(19) . . ?
C104 N105 H105 113.7(18) . . ?
Cu N105 H105 118.1(18) . . ?
C102 N121 C122 122.7(2) . . ?
C102 N121 H121 114.4(18) . . ?
C122 N121 H121 122.0(18) . . ?
N121 C122 C123 114.3(2) . . ?
N121 C122 H12A 108.7 . . ?
C123 C122 H12A 108.7 . . ?
N121 C122 H12B 108.7 . . ?
C123 C122 H12B 108.7 . . ?
H12A C122 H12B 107.6 . . ?
C128 C123 C124 117.3(3) . . ?
C128 C123 C122 125.5(3) . . ?
C124 C123 C122 117.2(3) . . ?
C123 C124 C125 121.5(3) . . ?
C123 C124 H124 119.2 . . ?
C125 C124 H124 119.2 . . ?
C126 C125 C124 120.3(3) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C127 118.8(3) . . ?
C125 C126 H126 120.6 . . ?
C127 C126 H126 120.6 . . ?
C126 C127 C128 120.9(3) . . ?
C126 C127 H127 119.6 . . ?
C128 C127 H127 119.6 . . ?
C123 C128 C127 121.2(3) . . ?
C123 C128 H128 119.4 . . ?
C127 C128 H128 119.4 . . ?
C104 O141 C142 118.1(2) . . ?
O141 C142 H14A 109.5 . . ?
O141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
O141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C1S O1S H1S 109(2) . . ?
O1S C1S H1A 109.5 . . ?
O1S C1S H1B 109.5 . . ?
H1A C1S H1B 109.5 . . ?
O1S C1S H1C 109.5 . . ?
H1A C1S H1C 109.5 . . ?
H1B C1S H1C 109.5 . . ?
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
Cu N101 1.959(2) . y
Cu N101 1.959(2) 3_756 ?
Cu N105 1.965(2) . y
Cu N105 1.965(2) 3_756 ?
N101 C102 1.295(3) . ?
N101 H101 0.866(10) . ?
C102 N121 1.347(3) . ?
C102 N103 1.374(3) . ?
N103 C104 1.362(3) . ?
N103 H103 0.874(10) . ?
C104 N105 1.273(3) . ?
C104 O141 1.336(3) . ?
N105 H105 0.869(10) . ?
N121 C122 1.440(3) . ?
N121 H121 0.874(10) . ?
C122 C123 1.505(4) . ?
C122 H12A 0.9700 . ?
C122 H12B 0.9700 . ?
C123 C128 1.378(4) . ?
C123 C124 1.379(4) . ?
C124 C125 1.394(4) . ?
C124 H124 0.9300 . ?
C125 C126 1.365(4) . ?
C125 H125 0.9300 . ?
C126 C127 1.371(4) . ?
C126 H126 0.9300 . ?
C127 C128 1.385(4) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
O141 C142 1.446(3) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
O1S C1S 1.417(3) . ?
O1S H1S 0.839(10) . ?
C1S H1A 0.9600 . ?
C1S H1B 0.9600 . ?
C1S H1C 0.9600 . ?
