#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007155.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_7007155
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            'C14 H9 Cl2 Cu N3 O2'
_chemical_formula_weight         385.68
_chemical_name_common
;tetrachlorobis(1,10-phenanthroline-5,6-dione)dicopper(ii)
acetonitrile clathrate
;
_chemical_name_systematic
;
tetrachlorobis(1,10-phenanthroline-5,6-dione)dicopper(II) acetonitrile
clathrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.696(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3147(1)
_cell_length_b                   13.5527(2)
_cell_length_c                   13.4095(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1468.11(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21813
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.4626
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0357
_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)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2571
_reflns_number_total             3362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600357e.txt
_cod_data_source_block           complex_1
_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 '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_cell_volume        1468.10(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007155
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
Cu1 Cu 0.18975(3) 0.49194(2) 0.97903(2) 0.02116(12) Uani 1 1 d . . .
Cl1 Cl -0.00472(7) 0.60817(4) 0.91818(5) 0.02603(16) Uani 1 1 d . . .
O1 O 0.8200(2) 0.36785(13) 1.34073(14) 0.0352(5) Uani 1 1 d . . .
N1 N 0.3794(2) 0.39998(14) 1.04217(15) 0.0217(4) Uani 1 1 d . . .
Cl2 Cl 0.13755(7) 0.41284(5) 0.82801(4) 0.02817(17) Uani 1 1 d . . .
O2 O 0.7505(2) 0.55422(14) 1.39902(13) 0.0319(4) Uani 1 1 d . . .
C2 C 0.4078(3) 0.31036(18) 1.0079(2) 0.0281(6) Uani 1 1 d . . .
H2 H 0.3402 0.2878 0.9447 0.034 Uiso 1 1 calc R . .
C3 C 0.5323(3) 0.24950(19) 1.0616(2) 0.0301(6) Uani 1 1 d . . .
H3 H 0.5495 0.1862 1.0356 0.036 Uiso 1 1 calc R . .
C4 C 0.6312(3) 0.28203(18) 1.15362(19) 0.0281(6) Uani 1 1 d . . .
H4 H 0.7172 0.2413 1.1916 0.034 Uiso 1 1 calc R . .
C5 C 0.7067(3) 0.41422(19) 1.28810(19) 0.0269(6) Uani 1 1 d . . .
C6 C 0.6655(3) 0.51786(19) 1.3224(2) 0.0258(6) Uani 1 1 d . . .
C7 C 0.4634(3) 0.65905(19) 1.2898(2) 0.0294(6) Uani 1 1 d . . .
H7 H 0.5190 0.6885 1.3528 0.035 Uiso 1 1 calc R . .
C8 C 0.3277(3) 0.70461(19) 1.2276(2) 0.0313(6) Uani 1 1 d . . .
H8 H 0.2890 0.7659 1.2471 0.038 Uiso 1 1 calc R . .
C9 C 0.2484(3) 0.65939(18) 1.1358(2) 0.0275(6) Uani 1 1 d . . .
H9 H 0.1556 0.6913 1.0930 0.033 Uiso 1 1 calc R . .
N10 N 0.2978(2) 0.57298(14) 1.10593(15) 0.0225(4) Uani 1 1 d . . .
C11 C 0.4310(3) 0.52860(17) 1.16714(19) 0.0213(5) Uani 1 1 d . . .
C12 C 0.4745(3) 0.43204(17) 1.13214(18) 0.0216(5) Uani 1 1 d . . .
C13 C 0.5176(3) 0.56966(18) 1.25901(18) 0.0233(5) Uani 1 1 d . . .
C14 C 0.6034(3) 0.37499(18) 1.18978(19) 0.0234(5) Uani 1 1 d . . .
N20 N 0.4361(4) 0.3857(2) 1.4039(3) 0.0583(8) Uani 1 1 d . . .
C21 C 0.3232(4) 0.4349(3) 1.3939(2) 0.0449(8) Uani 1 1 d . . .
C22 C 0.1799(4) 0.4993(3) 1.3774(3) 0.0664(13) Uani 1 1 d . . .
H22C H 0.2110 0.5617 1.4137 0.104(19) Uiso 1 1 calc R . .
H22A H 0.0924 0.4675 1.4036 0.085(13) Uiso 1 1 calc R . .
H22B H 0.1396 0.5121 1.3038 0.077(13) 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'
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
N1 Cu1 N10 80.68(8) . . ?
N1 Cu1 Cl2 92.77(6) . . ?
N10 Cu1 Cl2 164.03(6) . . ?
N1 Cu1 Cl1 173.68(6) . . ?
N10 Cu1 Cl1 93.53(6) . . ?
Cl2 Cu1 Cl1 92.18(2) . . ?
N1 Cu1 Cl1 87.62(6) . 3_567 ?
N10 Cu1 Cl1 92.10(6) . 3_567 ?
Cl2 Cu1 Cl1 102.22(2) . 3_567 ?
Cl1 Cu1 Cl1 95.16(2) . 3_567 ?
Cu1 Cl1 Cu1 84.84(2) . 3_567 ?
C2 N1 C12 119.1(2) . . ?
C2 N1 Cu1 126.58(17) . . ?
C12 N1 Cu1 114.10(15) . . ?
N1 C2 C3 122.2(2) . . ?
C4 C3 C2 119.2(2) . . ?
C3 C4 C14 119.2(2) . . ?
O1 C5 C14 122.4(2) . . ?
O1 C5 C6 119.8(2) . . ?
C14 C5 C6 117.8(2) . . ?
O2 C6 C13 122.0(2) . . ?
O2 C6 C5 120.0(2) . . ?
C13 C6 C5 118.0(2) . . ?
C8 C7 C13 119.1(2) . . ?
C7 C8 C9 119.0(2) . . ?
N10 C9 C8 122.5(2) . . ?
C9 N10 C11 118.3(2) . . ?
C9 N10 Cu1 128.00(17) . . ?
C11 N10 Cu1 113.64(16) . . ?
N10 C11 C13 122.6(2) . . ?
N10 C11 C12 115.6(2) . . ?
C13 C11 C12 121.8(2) . . ?
N1 C12 C14 121.8(2) . . ?
N1 C12 C11 116.0(2) . . ?
C14 C12 C11 122.2(2) . . ?
C11 C13 C7 118.5(2) . . ?
C11 C13 C6 120.0(2) . . ?
C7 C13 C6 121.5(2) . . ?
C4 C14 C12 118.6(2) . . ?
C4 C14 C5 121.6(2) . . ?
C12 C14 C5 119.9(2) . . ?
N20 C21 C22 177.8(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
Cu1 N1 2.031(2) . ?
Cu1 N10 2.046(2) . ?
Cu1 Cl2 2.2411(6) . ?
Cu1 Cl1 2.2665(6) . ?
Cu1 Cl1 2.6668(7) 3_567 ?
Cl1 Cu1 2.6668(7) 3_567 ?
O1 C5 1.211(3) . ?
N1 C2 1.339(3) . ?
N1 C12 1.348(3) . ?
O2 C6 1.206(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.383(3) . ?
C4 C14 1.389(3) . ?
C5 C14 1.491(3) . ?
C5 C6 1.542(4) . ?
C6 C13 1.494(4) . ?
C7 C8 1.380(4) . ?
C7 C13 1.389(3) . ?
C8 C9 1.393(4) . ?
C9 N10 1.334(3) . ?
N10 C11 1.353(3) . ?
C11 C13 1.388(3) . ?
C11 C12 1.464(3) . ?
C12 C14 1.397(3) . ?
N20 C21 1.133(4) . ?
C21 C22 1.451(5) . ?
