#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204563.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_7204563
loop_
_publ_author_name
'Suksangpanya, Unchulee'
'Blake, Alexander J.'
'Hubberstey, Peter'
'Parker, David J.'
'Teat, Simon J.'
'Wilson, Claire'
_publ_section_title
;
 Complementarity of anion-mediated hydrogen-bonding and alkyl
 substitution in the construction of two-dimensional rhombic (4,4)
 grids by bis(N-alkylamidino-O-alkylurea)copper(ii) nitrates and
 tetrafluoroborates
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              23
_journal_paper_doi               10.1039/b210627b
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C10 H24 N8 Cu O2 2+, 2(B F4 -)'
_chemical_formula_sum            'C10 H24 B2 Cu F8 N8 O2'
_chemical_formula_weight         525.53
_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
'placed geometrically, except for H on N-atoms 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                 99.989(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1180(6)
_cell_length_b                   14.676(2)
_cell_length_c                   13.913(2)
_cell_measurement_reflns_used    3449
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     1029.2(2)
_computing_cell_refinement       'Bruker SAINT version 6.02A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.883
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6146
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular parallelpiped'
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment
'riding on parent atom, except for H on N-atoms refined with restraits'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0275
_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)+(0.0490P)²+0.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1939
_reflns_number_total             2410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210627b.txt
_cod_data_source_block           CUETNM
_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.

'_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        1029.1(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204563
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
Cu Cu 0.0000 0.0000 0.0000 0.01926(10) Uani 1 2 d S . .
N101 N 0.3227(3) -0.01349(10) 0.09664(11) 0.0231(3) Uani 1 1 d D . .
H101 H 0.365(4) -0.0673(8) 0.1213(13) 0.028 Uiso 1 1 d D . .
C102 C 0.4992(3) 0.04683(12) 0.13041(12) 0.0211(3) Uani 1 1 d . . .
N103 N 0.4783(3) 0.13633(10) 0.10051(11) 0.0235(3) Uani 1 1 d D . .
H103 H 0.596(3) 0.1722(12) 0.1316(13) 0.028 Uiso 1 1 d D . .
C104 C 0.2736(3) 0.17523(11) 0.03855(12) 0.0216(3) Uani 1 1 d . . .
N105 N 0.0743(3) 0.13066(10) -0.00691(11) 0.0240(3) Uani 1 1 d D . .
H105 H -0.036(3) 0.1647(12) -0.0452(12) 0.029 Uiso 1 1 d D . .
N121 N 0.7211(3) 0.03005(11) 0.19452(12) 0.0295(4) Uani 1 1 d D . .
H121 H 0.822(4) 0.0759(11) 0.2150(15) 0.035 Uiso 1 1 d D . .
C122 C 0.7769(4) -0.05704(14) 0.24243(15) 0.0341(4) Uani 1 1 d . . .
H12A H 0.6376 -0.0714 0.2803 0.051 Uiso 1 1 calc R . .
H12B H 0.9488 -0.0542 0.2862 0.051 Uiso 1 1 calc R . .
H12C H 0.7822 -0.1045 0.1932 0.051 Uiso 1 1 calc R . .
O141 O 0.3191(3) 0.26378(8) 0.03375(9) 0.0270(3) Uani 1 1 d . . .
C142 C 0.1315(4) 0.31920(13) -0.03152(15) 0.0329(4) Uani 1 1 d . . .
H14A H -0.0432 0.3197 -0.0101 0.039 Uiso 1 1 calc R . .
H14B H 0.1082 0.2950 -0.0989 0.039 Uiso 1 1 calc R . .
C143 C 0.2463(5) 0.41328(15) -0.02725(19) 0.0497(6) Uani 1 1 d . . .
H14C H 0.2621 0.4371 0.0393 0.075 Uiso 1 1 calc R . .
H14D H 0.1297 0.4531 -0.0723 0.075 Uiso 1 1 calc R . .
H14E H 0.4221 0.4112 -0.0460 0.075 Uiso 1 1 calc R . .
B B 1.1278(4) 0.23192(15) 0.27715(16) 0.0290(4) Uani 1 1 d . . .
F1 F 1.3544(3) 0.26796(10) 0.25259(9) 0.0490(4) Uani 1 1 d . . .
F2 F 1.1639(3) 0.13961(8) 0.29791(10) 0.0475(3) Uani 1 1 d . . .
F3 F 0.9157(2) 0.24201(9) 0.20041(9) 0.0419(3) Uani 1 1 d . . .
F4 F 1.0767(2) 0.27776(8) 0.36026(8) 0.0386(3) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 180.00(11) . 3 ?
N101 Cu N105 90.87(6) . 3 ?
N101 Cu N105 89.13(6) 3 3 ?
N101 Cu N105 89.13(6) . . y
N101 Cu N105 90.87(6) 3 . ?
N105 Cu N105 180.000(18) 3 . ?
C102 N101 Cu 129.46(13) . . ?
C102 N101 H101 111.6(14) . . ?
Cu N101 H101 118.9(14) . . ?
N101 C102 N121 125.03(17) . . ?
N101 C102 N103 122.02(16) . . ?
N121 C102 N103 112.92(15) . . ?
C104 N103 C102 127.07(15) . . ?
C104 N103 H103 117.3(14) . . ?
C102 N103 H103 114.9(14) . . ?
N105 C104 O141 127.41(16) . . ?
N105 C104 N103 123.87(16) . . ?
O141 C104 N103 108.72(14) . . ?
C104 N105 Cu 128.25(12) . . ?
C104 N105 H105 112.9(14) . . ?
Cu N105 H105 118.9(14) . . ?
C102 N121 C122 123.08(16) . . ?
C102 N121 H121 117.6(15) . . ?
C122 N121 H121 118.5(15) . . ?
N121 C122 H12A 109.5 . . ?
N121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
N121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C104 O141 C142 118.61(14) . . ?
O141 C142 C143 106.24(16) . . ?
O141 C142 H14A 110.5 . . ?
C143 C142 H14A 110.5 . . ?
O141 C142 H14B 110.5 . . ?
C143 C142 H14B 110.5 . . ?
H14A C142 H14B 108.7 . . ?
C142 C143 H14C 109.5 . . ?
C142 C143 H14D 109.5 . . ?
H14C C143 H14D 109.5 . . ?
C142 C143 H14E 109.5 . . ?
H14C C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
F1 B F2 109.89(18) . . ?
F1 B F3 110.41(17) . . ?
F2 B F3 108.70(16) . . ?
F1 B F4 107.91(16) . . ?
F2 B F4 109.48(17) . . ?
F3 B F4 110.45(17) . . ?
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 1.9505(15) . y
Cu N101 1.9505(15) 3 ?
Cu N105 1.9605(15) 3 ?
Cu N105 1.9605(15) . y
N101 C102 1.294(2) . ?
N101 H101 0.873(9) . ?
C102 N121 1.340(2) . ?
C102 N103 1.376(2) . ?
N103 C104 1.361(2) . ?
N103 H103 0.859(9) . ?
C104 N105 1.282(2) . ?
C104 O141 1.324(2) . ?
N105 H105 0.865(9) . ?
N121 C122 1.447(3) . ?
N121 H121 0.865(10) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
O141 C142 1.451(2) . ?
C142 C143 1.498(3) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
B F1 1.371(3) . ?
B F2 1.391(3) . ?
B F3 1.392(2) . ?
B F4 1.401(2) . ?
