#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007157.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_7007157
loop_
_publ_author_name
'Stephenson, Maria D.'
'Hardie, Michaele J.'
_publ_section_title
;
 Coordination and hydrogen bonded network structures of Cu(II) with
 mixed ligands: a hybrid hydrogen bonded material, an infinite sandwich
 arrangement, and a 3-D net.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3407
_journal_page_last               3417
_journal_paper_doi               10.1039/b600357e
_journal_year                    2006
_chemical_formula_sum            'C26 H20 Br2 Cu N4 O6'
_chemical_formula_weight         707.82
_chemical_name_common
;bromobis(1,10-phenanthroline-5,6-dione)copper(ii) bromide
ethanol clathrate
;
_chemical_name_systematic
;
bromobis(1,10-phenanthroline-5,6-dione)copper(II) bromide ethanol clathrate
;
_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                   14.4198(4)
_cell_length_b                   12.2319(3)
_cell_length_c                   14.9169(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2631.07(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15900
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    3.917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                1974
_reflns_number_total             3000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600357e.txt
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'multiscan' 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      Pbcn
_cod_database_code               7007157
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.0000 0.50759(5) 0.2500 0.0328(2) Uani 1 2 d S . .
Br2 Br 0.02956(9) -0.01486(10) 0.00257(9) 0.0555(4) Uani 0.50 1 d P . .
Cu1 Cu 0.0000 0.30883(6) 0.2500 0.0280(2) Uani 1 2 d S . .
O15 O 0.2378(2) 0.1650(3) -0.0952(2) 0.0487(9) Uani 1 1 d . . .
O16 O 0.3028(2) 0.0221(3) 0.0307(3) 0.0493(9) Uani 1 1 d . . .
O20 O 0.3311(4) 0.3109(4) 0.0892(3) 0.0859(14) Uani 1 1 d . . .
H20 H 0.3577 0.3516 0.0519 0.103 Uiso 1 1 calc R . .
N1 N 0.0246(2) 0.3038(3) 0.1194(2) 0.0288(8) Uani 1 1 d . . .
N10 N 0.1135(2) 0.1987(3) 0.2487(2) 0.0300(8) Uani 1 1 d . . .
C2 C -0.0218(3) 0.3604(4) 0.0574(3) 0.0316(9) Uani 1 1 d . . .
H2 H -0.0742 0.4022 0.0752 0.038 Uiso 1 1 calc R . .
C3 C 0.0041(3) 0.3602(4) -0.0320(3) 0.0342(10) Uani 1 1 d . . .
H3 H -0.0302 0.4012 -0.0747 0.041 Uiso 1 1 calc R . .
C4 C 0.0799(3) 0.3000(3) -0.0582(3) 0.0359(10) Uani 1 1 d . . .
H4 H 0.0996 0.3008 -0.1190 0.043 Uiso 1 1 calc R . .
C5 C 0.2057(3) 0.1660(4) -0.0206(3) 0.0375(10) Uani 1 1 d . . .
C6 C 0.2453(3) 0.0898(4) 0.0521(3) 0.0384(11) Uani 1 1 d . . .
C7 C 0.2532(3) 0.0483(4) 0.2172(3) 0.0399(11) Uani 1 1 d . . .
H7 H 0.3007 -0.0039 0.2065 0.048 Uiso 1 1 calc R . .
C8 C 0.2232(3) 0.0683(4) 0.3031(3) 0.0408(11) Uani 1 1 d . . .
H8 H 0.2502 0.0312 0.3526 0.049 Uiso 1 1 calc R . .
C9 C 0.1527(3) 0.1438(4) 0.3160(3) 0.0368(10) Uani 1 1 d . . .
H9 H 0.1315 0.1569 0.3753 0.044 Uiso 1 1 calc R . .
C11 C 0.0976(3) 0.2423(3) 0.0937(3) 0.0286(9) Uani 1 1 d . . .
C12 C 0.1434(3) 0.1800(3) 0.1647(3) 0.0302(9) Uani 1 1 d . . .
C13 C 0.1272(3) 0.2384(3) 0.0047(3) 0.0315(9) Uani 1 1 d . . .
C14 C 0.2135(3) 0.1052(3) 0.1460(3) 0.0348(10) Uani 1 1 d . . .
C21 C 0.3776(7) 0.3183(7) 0.1741(6) 0.131(4) Uani 1 1 d . . .
H21A H 0.4277 0.3722 0.1701 0.197 Uiso 1 1 calc R . .
H21B H 0.4036 0.2468 0.1899 0.197 Uiso 1 1 calc R . .
H21C H 0.3333 0.3410 0.2203 0.197 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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N1 176.4(2) 4 . ?
N1 Cu1 N10 80.39(13) 4 4 ?
N1 Cu1 N10 97.33(13) . 4 ?
N1 Cu1 N10 97.33(13) 4 . ?
N1 Cu1 N10 80.39(13) . . ?
N10 Cu1 N10 101.07(19) 4 . ?
N1 Cu1 Br1 91.78(10) 4 . ?
N1 Cu1 Br1 91.78(10) . . ?
N10 Cu1 Br1 129.46(10) 4 . ?
N10 Cu1 Br1 129.46(10) . . ?
C2 N1 C11 118.9(4) . . ?
C2 N1 Cu1 125.1(3) . . ?
C11 N1 Cu1 115.9(3) . . ?
C9 N10 C12 118.6(4) . . ?
C9 N10 Cu1 129.9(3) . . ?
C12 N10 Cu1 111.4(3) . . ?
N1 C2 C3 122.0(4) . . ?
C4 C3 C2 119.4(4) . . ?
C3 C4 C13 119.4(4) . . ?
O15 C5 C13 122.2(4) . . ?
O15 C5 C6 120.1(4) . . ?
C13 C5 C6 117.7(4) . . ?
O16 C6 C14 123.0(4) . . ?
O16 C6 C5 118.8(4) . . ?
C14 C6 C5 118.2(4) . . ?
C8 C7 C14 119.6(4) . . ?
C7 C8 C9 118.6(4) . . ?
N10 C9 C8 122.8(4) . . ?
N1 C11 C13 121.9(4) . . ?
N1 C11 C12 115.9(3) . . ?
C13 C11 C12 122.2(4) . . ?
N10 C12 C14 122.2(4) . . ?
N10 C12 C11 116.1(4) . . ?
C14 C12 C11 121.7(4) . . ?
C4 C13 C11 118.4(4) . . ?
C4 C13 C5 121.9(4) . . ?
C11 C13 C5 119.7(4) . . ?
C7 C14 C12 118.3(4) . . ?
C7 C14 C6 122.0(4) . . ?
C12 C14 C6 119.7(4) . . ?
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
Br1 Cu1 2.4312(9) . ?
Br2 Br2 0.930(2) 5 ?
Cu1 N1 1.981(3) 4 ?
Cu1 N1 1.981(3) . ?
Cu1 N10 2.119(4) 4 ?
Cu1 N10 2.119(4) . ?
O15 C5 1.206(5) . ?
O16 C6 1.215(5) . ?
O20 C21 1.437(10) . ?
N1 C2 1.336(5) . ?
N1 C11 1.349(5) . ?
N10 C9 1.335(5) . ?
N10 C12 1.345(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.374(6) . ?
C4 C13 1.384(6) . ?
C5 C13 1.485(6) . ?
C5 C6 1.540(6) . ?
C6 C14 1.487(6) . ?
C7 C8 1.374(7) . ?
C7 C14 1.392(6) . ?
C8 C9 1.386(6) . ?
C11 C13 1.395(5) . ?
C11 C12 1.463(6) . ?
C12 C14 1.392(6) . ?
