#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216594.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_7216594
loop_
_publ_author_name
'Suksangpanya, Unchulee'
'Blake, Alexander J.'
'Hubberstey, Peter'
'Wilson, Claire'
_publ_section_title
;
 Generation and structural characterisation of a
 difluorodimethoxyborate-mediated hydrogen-bonded supramolecular synthon
;
_journal_issue                   108
_journal_name_full               CrystEngComm
_journal_page_first              638
_journal_paper_doi               10.1039/b210393c
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         (C8H18N8O2)(BF4)2
_chemical_formula_sum            'C8 H18 B2 Cu F8 N8 O2'
_chemical_formula_weight         495.46
_chemical_melting_point          'not mewasured'
_chemical_name_common            '[CuL2m](BF4)2'
_chemical_name_systematic
; 
1,2-Bis(amidino-O-methylurea)ethanecopper(II) tetrafluoroborate 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.907(3)
_cell_length_b                   11.442(2)
_cell_length_c                   10.488(2)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.25
_cell_volume                     1782.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.919
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18442
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0477
_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)+(0.0999P)²+0.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                3538
_reflns_number_total             4523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210393c.txt
_cod_data_source_block           CUMEBF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216594
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_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
Cu1 Cu 0.25935(2) 0.83238(2) 0.34381(3) 0.02172(13) Uani 1 1 d .
C101 C 0.1941(2) 1.0436(2) 0.4501(3) 0.0316(6) Uani 1 1 d .
H10A H 0.1931 1.0831 0.5339 0.038 Uiso 1 1 calc R
H10B H 0.1396 1.0674 0.3958 0.038 Uiso 1 1 calc R
N102 N 0.19417(15) 0.91591(18) 0.4681(2) 0.0255(5) Uani 1 1 d .
C103 C 0.13914(17) 0.8730(2) 0.5455(2) 0.0246(5) Uani 1 1 d .
N104 N 0.13159(15) 0.75401(19) 0.5635(2) 0.0257(5) Uani 1 1 d .
H104 H 0.1030 0.7318 0.6295 0.031 Uiso 1 1 calc R
C105 C 0.16337(18) 0.6666(2) 0.4906(3) 0.0238(5) Uani 1 1 d .
N106 N 0.21306(16) 0.68327(18) 0.3992(2) 0.0260(5) Uani 1 1 d .
H106 H 0.2280 0.6209 0.3567 0.031 Uiso 1 1 calc R
N131 N 0.08767(16) 0.9380(2) 0.6170(2) 0.0315(5) Uani 1 1 d .
H13A H 0.0900 1.0147 0.6131 0.038 Uiso 1 1 calc R
H13B H 0.0516 0.9039 0.6679 0.038 Uiso 1 1 calc R
O151 O 0.13467(13) 0.56523(16) 0.53328(18) 0.0305(4) Uani 1 1 d .
C152 C 0.1491(2) 0.4614(2) 0.4588(3) 0.0364(7) Uani 1 1 d .
H15A H 0.1232 0.3936 0.4995 0.055 Uiso 1 1 calc R
H15B H 0.2138 0.4493 0.4543 0.055 Uiso 1 1 calc R
H15C H 0.1200 0.4711 0.3722 0.055 Uiso 1 1 calc R
C201 C 0.27707(19) 1.0794(2) 0.3873(3) 0.0294(6) Uani 1 1 d .
H20A H 0.2664 1.1548 0.3423 0.035 Uiso 1 1 calc R
H20B H 0.3282 1.0895 0.4529 0.035 Uiso 1 1 calc R
N202 N 0.29886(15) 0.98740(19) 0.2945(2) 0.0258(5) Uani 1 1 d .
C203 C 0.34348(18) 1.0156(2) 0.1996(2) 0.0252(5) Uani 1 1 d .
N204 N 0.37049(16) 0.93156(19) 0.1160(2) 0.0268(5) Uani 1 1 d .
H204 H 0.3864 0.9566 0.0418 0.032 Uiso 1 1 calc R
C205 C 0.37497(18) 0.8137(2) 0.1367(2) 0.0248(5) Uani 1 1 d .
N206 N 0.33657(15) 0.76080(19) 0.2244(2) 0.0258(5) Uani 1 1 d .
H206 H 0.3458 0.6850 0.2317 0.031 Uiso 1 1 calc R
N231 N 0.36900(18) 1.1251(2) 0.1707(2) 0.0356(6) Uani 1 1 d .
H23A H 0.3550 1.1843 0.2189 0.043 Uiso 1 1 calc R
H23B H 0.3996 1.1373 0.1037 0.043 Uiso 1 1 calc R
O251 O 0.42460(13) 0.76625(17) 0.05038(18) 0.0312(4) Uani 1 1 d .
C252 C 0.4454(2) 0.6433(2) 0.0626(3) 0.0328(6) Uani 1 1 d .
H25A H 0.4820 0.6195 -0.0063 0.049 Uiso 1 1 calc R
H25B H 0.3893 0.5981 0.0569 0.049 Uiso 1 1 calc R
H25C H 0.4788 0.6288 0.1455 0.049 Uiso 1 1 calc R
B1 B 0.0515(2) 1.2580(3) 0.1967(3) 0.0317(7) Uani 1 1 d .
B2 B 0.6128(2) 0.5696(3) -0.2966(3) 0.0302(6) Uani 1 1 d .
F1 F 0.13771(16) 1.2656(2) 0.2483(3) 0.0712(7) Uani 1 1 d .
F2 F 0.04727(15) 1.30746(18) 0.07629(19) 0.0505(5) Uani 1 1 d .
F3 F -0.00618(19) 1.32077(18) 0.2687(3) 0.0691(8) Uani 1 1 d .
F4 F 0.02166(15) 1.14302(16) 0.1870(2) 0.0516(5) Uani 1 1 d .
F5 F 0.56316(14) 0.60750(18) -0.20001(17) 0.0490(5) Uani 1 1 d .
F6 F 0.55955(13) 0.49643(18) -0.37899(19) 0.0481(5) Uani 1 1 d .
F7 F 0.68631(13) 0.50326(16) -0.24762(17) 0.0428(4) Uani 1 1 d .
F8 F 0.64086(16) 0.66285(16) -0.3660(2) 0.0555(6) 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_publ_flag
N102 Cu1 N106 91.22(9) y
N102 Cu1 N206 173.29(9) y
N106 Cu1 N206 93.81(9) y
N102 Cu1 N202 84.80(9) y
N106 Cu1 N202 175.85(9) y
N206 Cu1 N202 90.25(9) y
N102 C101 C201 109.5(2) ?
N102 C101 H10A 109.8 ?
C201 C101 H10A 109.8 ?
N102 C101 H10B 109.8 ?
C201 C101 H10B 109.8 ?
H10A C101 H10B 108.2 ?
C103 N102 C101 117.5(2) ?
C103 N102 Cu1 127.72(18) ?
C101 N102 Cu1 113.39(16) ?
N102 C103 N131 124.1(2) ?
N102 C103 N104 121.4(2) ?
N131 C103 N104 114.4(2) ?
C105 N104 C103 127.5(2) ?
C105 N104 H104 116.2 ?
C103 N104 H104 116.2 ?
N106 C105 O151 127.5(2) ?
N106 C105 N104 124.2(2) ?
O151 C105 N104 108.3(2) ?
C105 N106 Cu1 126.74(18) ?
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 118.0(2) ?
O151 C152 H15A 109.5 ?
O151 C152 H15B 109.5 ?
H15A C152 H15B 109.5 ?
O151 C152 H15C 109.5 ?
H15A C152 H15C 109.5 ?
H15B C152 H15C 109.5 ?
N202 C201 C101 109.0(2) ?
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 119.0(2) ?
C203 N202 Cu1 128.40(19) ?
C201 N202 Cu1 112.50(16) ?
N202 C203 N231 125.5(2) ?
N202 C203 N204 120.9(2) ?
N231 C203 N204 113.6(2) ?
C205 N204 C203 126.7(2) ?
C205 N204 H204 116.6 ?
C203 N204 H204 116.6 ?
N206 C205 O251 127.2(2) ?
N206 C205 N204 124.3(2) ?
O251 C205 N204 108.4(2) ?
C205 N206 Cu1 126.02(19) ?
C205 N206 H206 117.0 ?
Cu1 N206 H206 117.0 ?
C203 N231 H23A 120.0 ?
C203 N231 H23B 120.0 ?
H23A N231 H23B 120.0 ?
C205 O251 C252 117.6(2) ?
O251 C252 H25A 109.5 ?
O251 C252 H25B 109.5 ?
H25A C252 H25B 109.5 ?
O251 C252 H25C 109.5 ?
H25A C252 H25C 109.5 ?
H25B C252 H25C 109.5 ?
F1 B1 F2 108.0(3) ?
F1 B1 F4 112.2(3) ?
F2 B1 F4 109.3(3) ?
F1 B1 F3 111.0(3) ?
F2 B1 F3 107.5(3) ?
F4 B1 F3 108.7(2) ?
F5 B2 F8 110.6(2) ?
F5 B2 F7 110.8(2) ?
F8 B2 F7 110.6(3) ?
F5 B2 F6 109.4(3) ?
F8 B2 F6 108.6(3) ?
F7 B2 F6 106.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N102 1.941(2) y
Cu1 N106 1.947(2) y
Cu1 N206 1.951(2) y
Cu1 N202 1.952(2) y
C101 N102 1.473(3) ?
C101 C201 1.505(4) ?
C101 H10A 0.9900 ?
C101 H10B 0.9900 ?
N102 C103 1.298(3) ?
C103 N131 1.342(3) ?
C103 N104 1.381(3) ?
N104 C105 1.367(3) ?
N104 H104 0.8800 ?
C105 N106 1.274(3) ?
C105 O151 1.327(3) ?
N106 H106 0.8800 ?
N131 H13A 0.8800 ?
N131 H13B 0.8800 ?
O151 C152 1.447(3) ?
C152 H15A 0.9800 ?
C152 H15B 0.9800 ?
C152 H15C 0.9800 ?
C201 N202 1.488(3) ?
C201 H20A 0.9900 ?
C201 H20B 0.9900 ?
N202 C203 1.284(3) ?
C203 N231 1.351(3) ?
C203 N204 1.384(3) ?
N204 C205 1.367(3) ?
N204 H204 0.8800 ?
C205 N206 1.275(3) ?
C205 O251 1.332(3) ?
N206 H206 0.8800 ?
N231 H23A 0.8800 ?
N231 H23B 0.8800 ?
O251 C252 1.444(3) ?
C252 H25A 0.9800 ?
C252 H25B 0.9800 ?
C252 H25C 0.9800 ?
B1 F1 1.355(4) ?
B1 F2 1.381(4) ?
B1 F4 1.390(3) ?
B1 F3 1.391(4) ?
B2 F5 1.374(3) ?
B2 F8 1.376(4) ?
B2 F7 1.396(4) ?
B2 F6 1.401(4) ?
