#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112878.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_7112878
loop_
_publ_author_name
'Chesman, Anthony S. R.'
'Turner, David R.'
'Deacon, Glen B.'
'Batten, Stuart R.'
_publ_section_title
;
 Transformation of a 1D to 3D coordination polymer mediated by low
 temperature lattice solvent loss.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4899
_journal_page_last               4901
_journal_paper_doi               10.1039/c0cc00711k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C16 H12 Cu N8 O4, 4(C H4 O)'
_chemical_formula_sum            'C20 H28 Cu N8 O8'
_chemical_formula_weight         572.04
_chemical_name_common
;((4,4'-bipyridine)bis(carbamoylcyanonitrosomethanide)copper
(ii)).tetramethanol
;
_chemical_name_systematic
;
[(4,4'-bipyridine)bis(carbamoylcyanonitrosomethanide)copper
(II)].tetramethanol
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4025(3)
_cell_length_b                   11.0978(3)
_cell_length_c                   20.1842(5)
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.56
_cell_volume                     2554.16(12)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11636
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0282
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2596
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00711k.txt
_cod_data_source_block           AC3325.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7112878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.5000 0.13433(2) 0.7500 0.00816(9) Uani 1 2 d S
O1 O 0.68731(10) 0.12399(10) 0.65332(5) 0.0147(2) Uani 1 1 d .
N1 N 0.57578(11) 0.13632(10) 0.65926(6) 0.0101(2) Uani 1 1 d .
C1 C 0.50895(13) 0.14957(13) 0.60642(8) 0.0119(3) Uani 1 1 d .
H1N H 0.340(2) 0.209(2) 0.5309(11) 0.029(6) Uiso 1 1 d .
H1O H 0.805(2) 0.189(2) 0.5852(11) 0.032(6) Uiso 1 1 d .
O2 O 0.34232(10) 0.14357(9) 0.67533(5) 0.0123(2) Uani 1 1 d .
N2 N 0.60110(14) 0.13971(15) 0.48994(7) 0.0268(4) Uani 1 1 d .
C2 C 0.55963(14) 0.14602(15) 0.54146(8) 0.0161(3) Uani 1 1 d .
H2N H 0.240(2) 0.1906(19) 0.5728(10) 0.029(6) Uiso 1 1 d .
H2O H 1.010(2) 0.138(2) 0.5789(13) 0.035(7) Uiso 1 1 d .
O3 O 0.85553(11) 0.22721(11) 0.57079(6) 0.0193(3) Uani 1 1 d .
N3 N 0.31322(13) 0.18951(14) 0.56744(7) 0.0175(3) Uani 1 1 d .
C3 C 0.38089(14) 0.16111(13) 0.61844(7) 0.0115(3) Uani 1 1 d .
O4 O 1.07598(14) 0.11014(13) 0.58602(9) 0.0366(4) Uani 1 1 d .
N4 N 0.5000 0.31665(16) 0.7500 0.0110(3) Uani 1 2 d S
C4 C 0.40045(14) 0.37862(13) 0.76058(7) 0.0122(3) Uani 1 1 d .
H4 H 0.3300 0.3352 0.7683 0.015 Uiso 1 1 calc R
N5 N 0.5000 0.95222(16) 0.7500 0.0104(3) Uani 1 2 d S
C5 C 0.39657(14) 0.50348(14) 0.76065(7) 0.0130(3) Uani 1 1 d .
H5 H 0.3247 0.5447 0.7678 0.016 Uiso 1 1 calc R
C6 C 0.5000 0.56744(19) 0.7500 0.0117(4) Uani 1 2 d S
C7 C 0.5000 0.70119(19) 0.7500 0.0113(4) Uani 1 2 d S
C8 C 0.40884(13) 0.76550(13) 0.72073(7) 0.0126(3) Uani 1 1 d .
H8 H 0.3448 0.7244 0.7008 0.015 Uiso 1 1 calc R
C9 C 0.41279(13) 0.89025(13) 0.72110(7) 0.0122(3) Uani 1 1 d .
H9 H 0.3514 0.9337 0.7001 0.015 Uiso 1 1 calc R
C10 C 0.84472(18) 0.34365(16) 0.60050(9) 0.0249(4) Uani 1 1 d .
H10A H 0.8381 0.3349 0.6487 0.037 Uiso 1 1 calc R
H10B H 0.7745 0.3839 0.5833 0.037 Uiso 1 1 calc R
H10C H 0.9142 0.3920 0.5899 0.037 Uiso 1 1 calc R
C11 C 1.0757(2) -0.01614(18) 0.58034(10) 0.0367(5) Uani 1 1 d .
H11A H 1.1464 -0.0489 0.6013 0.055 Uiso 1 1 calc R
H11B H 1.0747 -0.0387 0.5334 0.055 Uiso 1 1 calc R
H11C H 1.0060 -0.0488 0.6023 0.055 Uiso 1 1 calc R
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'
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
N5 Cu1 N4 180.000(1) 1_545 .
N5 Cu1 N1 90.62(3) 1_545 4_656
N4 Cu1 N1 89.38(3) . 4_656
N5 Cu1 N1 90.62(3) 1_545 .
N4 Cu1 N1 89.38(3) . .
N1 Cu1 N1 178.75(7) 4_656 .
N5 Cu1 O2 92.50(3) 1_545 4_656
N4 Cu1 O2 87.50(3) . 4_656
N1 Cu1 O2 75.28(4) 4_656 4_656
N1 Cu1 O2 104.67(4) . 4_656
N5 Cu1 O2 92.50(3) 1_545 .
N4 Cu1 O2 87.50(3) . .
N1 Cu1 O2 104.67(4) 4_656 .
N1 Cu1 O2 75.28(4) . .
O2 Cu1 O2 174.99(5) 4_656 .
O1 N1 C1 120.55(13) . .
O1 N1 Cu1 120.37(10) . .
C1 N1 Cu1 119.07(10) . .
N1 C1 C2 120.24(14) . .
N1 C1 C3 116.45(13) . .
C2 C1 C3 123.23(14) . .
C3 O2 Cu1 109.16(10) . .
N2 C2 C1 177.95(18) . .
C10 O3 H1O 106.1(17) . .
C3 N3 H1N 122.5(16) . .
C3 N3 H2N 118.8(15) . .
H1N N3 H2N 119(2) . .
O2 C3 N3 123.24(15) . .
O2 C3 C1 118.97(14) . .
N3 C3 C1 117.78(14) . .
C11 O4 H2O 110.7(16) . .
C4 N4 C4 118.46(18) . 4_656
C4 N4 Cu1 120.77(9) . .
C4 N4 Cu1 120.77(9) 4_656 .
N4 C4 C5 122.58(15) . .
N4 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C9 N5 C9 118.37(18) . 4_656
C9 N5 Cu1 120.81(9) . 1_565
C9 N5 Cu1 120.81(9) 4_656 1_565
C4 C5 C6 118.82(15) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C5 C6 C5 118.7(2) . 4_656
C5 C6 C7 120.63(10) . .
C5 C6 C7 120.63(10) 4_656 .
C8 C7 C8 118.33(19) 4_656 .
C8 C7 C6 120.84(10) 4_656 .
C8 C7 C6 120.84(10) . .
C9 C8 C7 119.06(14) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
N5 C9 C8 122.57(14) . .
N5 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 H11A 109.5 . .
O4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.0211(18) 1_545
Cu1 N4 2.0233(18) .
Cu1 N1 2.0253(12) 4_656
Cu1 N1 2.0253(13) .
Cu1 O2 2.3483(11) 4_656
Cu1 O2 2.3483(11) .
O1 N1 1.2846(17) .
N1 C1 1.319(2) .
C1 C2 1.433(2) .
C1 C3 1.486(2) .
O2 C3 1.2449(18) .
N2 C2 1.145(2) .
O3 C10 1.430(2) .
O3 H1O 0.77(2) .
N3 C3 1.325(2) .
N3 H1N 0.83(2) .
N3 H2N 0.85(2) .
O4 C11 1.406(2) .
O4 H2O 0.83(3) .
N4 C4 1.3443(18) .
N4 C4 1.3443(18) 4_656
C4 C5 1.386(2) .
C4 H4 0.9500 .
N5 C9 1.3424(17) .
N5 C9 1.3424(17) 4_656
N5 Cu1 2.0211(18) 1_565
C5 C6 1.3932(19) .
C5 H5 0.9500 .
C6 C5 1.3932(19) 4_656
C6 C7 1.484(3) .
C7 C8 1.3924(18) 4_656
C7 C8 1.3924(18) .
C8 C9 1.385(2) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N O3 0.83(2) 2.18(2) 2.9785(18) 163(2) 3_456
N3 H2N O4 0.85(2) 2.09(2) 2.869(2) 154(2) 1_455
O3 H1O O1 0.77(2) 2.05(2) 2.7868(17) 159(2) .
O4 H2O O3 0.83(3) 2.02(3) 2.846(2) 171(2) .
