#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/32/2213255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213255
loop_
_publ_author_name
'Şerb, Mihaela-Diana'
'Calmuschi-Cula, Beatrice'
'Dumitru, Florina'
'Englert, Ulli'
'Guran, Cornelia'
_publ_section_title
;catena-Poly[[[bis(acetonitrile)(1,10-phenanthroline-κ²N,N')copper(II)]-μ-perchlorato-κ²O:O']
 perchlorate]
;
_journal_coeditor_code           CS2035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1484
_journal_page_last               m1486
_journal_paper_doi               10.1107/S1600536807019733
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (Cl O4) (C12 H8 N2) (C2 H3 N)2] Cl O4'
_chemical_formula_moiety         'C16 H14 Cl Cu N4 O4, Cl O4'
_chemical_formula_sum            'C16 H14 Cl2 Cu N4 O8'
_chemical_formula_weight         524.75
_chemical_name_systematic
;
catena-Poly[[[bis(acetonitrile)(1,10-phenanthroline-
κ²N,N')copper(II)]-μ-perchlorato-κ²O:O'] perchlorate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.018(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.578(3)
_cell_length_b                   6.943(2)
_cell_length_c                   12.542(4)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.62
_cell_volume                     1008.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6720
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.6704
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         .761
_refine_diff_density_min         -.619
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4195
_reflns_number_total             4255
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cs2035.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213255
_cod_database_fobs_code          2213255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.77228(3) 0.46932(6) 0.28035(3) 0.01514(9) Uani d . 1
Cl Cl1 0.73197(7) 0.97776(16) 0.23489(5) 0.01578(14) Uani d . 1
O O1 0.7563(3) 0.8176(4) 0.3057(2) 0.0276(7) Uani d . 1
O O3 0.7433(2) 0.9184(4) 0.12494(19) 0.0246(6) Uani d . 1
O O2 0.8158(2) 1.1291(4) 0.2568(2) 0.0219(6) Uani d . 1
O O4 0.6169(2) 1.0494(4) 0.2546(2) 0.0242(6) Uani d . 1
N N3 0.6574(3) 0.4364(5) 0.3962(2) 0.0190(7) Uani d . 1
N N4 0.8924(2) 0.4680(7) 0.3946(2) 0.0205(6) Uani d . 1
N N2 0.8834(3) 0.5048(5) 0.1587(2) 0.0155(7) Uani d . 1
N N1 0.6557(2) 0.4773(6) 0.1640(2) 0.0154(6) Uani d . 1
C C15 0.9381(3) 0.4555(7) 0.4745(3) 0.0184(7) Uani d . 1
C C16 0.9967(4) 0.4458(9) 0.5768(3) 0.0268(10) Uani d . 1
H H16A 1.0744 0.3929 0.5667 0.040 Uiso calc R 1
H H16B 0.9530 0.3625 0.6252 0.040 Uiso calc R 1
H H16C 1.0023 0.5754 0.6073 0.040 Uiso calc R 1
C C13 0.6087(4) 0.4208(7) 0.4727(3) 0.0263(10) Uani d . 1
C C14 0.5447(5) 0.4026(9) 0.5751(4) 0.0408(14) Uani d . 1
H H14A 0.5572 0.5183 0.6182 0.061 Uiso calc R 1
H H14B 0.5726 0.2894 0.6140 0.061 Uiso calc R 1
H H14C 0.4620 0.3879 0.5604 0.061 Uiso calc R 1
C C2 0.8274(3) 0.5133(5) 0.0638(3) 0.0161(8) Uani d . 1
C C6 0.8856(4) 0.5366(6) -0.0346(3) 0.0217(8) Uani d . 1
C C9 0.6407(4) 0.5103(6) -0.0294(3) 0.0242(10) Uani d . 1
C C4 1.0622(4) 0.5420(7) 0.0669(4) 0.0271(9) Uani d . 1
H H4 1.1440 0.5505 0.0707 0.032 Uiso calc R 1
C C1 0.7049(3) 0.4960(6) 0.0666(3) 0.0171(8) Uani d . 1
C C3 0.9977(3) 0.5192(6) 0.1603(3) 0.0210(9) Uani d . 1
H H3 1.0369 0.5139 0.2268 0.025 Uiso calc R 1
C C5 1.0080(4) 0.5522(7) -0.0299(3) 0.0266(10) Uani d . 1
H H5 1.0516 0.5695 -0.0934 0.032 Uiso calc R 1
C C12 0.5408(3) 0.4672(8) 0.1713(3) 0.0209(7) Uani d . 1
H H12 0.5062 0.4518 0.2394 0.025 Uiso calc R 1
C C11 0.4699(3) 0.4788(10) 0.0805(3) 0.0282(8) Uani d . 1
H H11 0.3883 0.4732 0.0875 0.034 Uiso calc R 1
C C7 0.8186(4) 0.5519(7) -0.1291(3) 0.0313(10) Uani d . 1
H H7 0.8562 0.5744 -0.1953 0.038 Uiso calc R 1
C C8 0.7022(4) 0.5350(7) -0.1266(3) 0.0320(11) Uani d . 1
H H8 0.6603 0.5397 -0.1917 0.038 Uiso calc R 1
C C10 0.5195(4) 0.4984(7) -0.0182(3) 0.0266(11) Uani d . 1
H H10 0.4718 0.5039 -0.0798 0.032 Uiso calc R 1
Cl Cl2 0.25589(7) 0.44708(18) 0.36263(7) 0.02623(19) Uani d . 1
O O5 0.3674(3) 0.3691(8) 0.3817(4) 0.0767(18) Uani d . 1
O O6 0.2581(4) 0.5355(6) 0.2593(3) 0.0625(12) Uani d . 1
O O7 0.2284(6) 0.5863(7) 0.4418(4) 0.092(2) Uani d . 1
O O8 0.1703(3) 0.2997(6) 0.3659(3) 0.0505(10) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N3 . 94.89(11) yes
N1 Cu1 N4 . 178.08(17) yes
N3 Cu1 N4 . 86.62(11) yes
N1 Cu1 N2 . 82.77(11) yes
N3 Cu1 N2 . 177.63(13) yes
N4 Cu1 N2 . 95.71(12) yes
N1 Cu1 O2 1_545 94.51(13) yes
N3 Cu1 O2 1_545 96.65(13) yes
N4 Cu1 O2 1_545 86.47(14) yes
N2 Cu1 O2 1_545 83.93(12) yes
O3 Cl1 O4 . 110.20(16) ?
O3 Cl1 O1 . 110.40(17) ?
O4 Cl1 O1 . 109.78(18) ?
O3 Cl1 O2 . 108.98(17) ?
O4 Cl1 O2 . 109.51(19) ?
O1 Cl1 O2 . 107.93(16) ?
Cl1 O2 Cu1 1_565 125.81(16) ?
C13 N3 Cu1 . 168.0(3) ?
C15 N4 Cu1 . 163.2(3) ?
C3 N2 C2 . 119.0(3) ?
C3 N2 Cu1 . 129.5(3) ?
C2 N2 Cu1 . 111.5(2) ?
C12 N1 C1 . 119.1(3) ?
C12 N1 Cu1 . 128.6(2) ?
C1 N1 Cu1 . 112.3(2) ?
N4 C15 C16 . 178.3(5) ?
C15 C16 H16A . 109.5 ?
C15 C16 H16B . 109.5 ?
H16A C16 H16B . 109.5 ?
C15 C16 H16C . 109.5 ?
H16A C16 H16C . 109.5 ?
H16B C16 H16C . 109.5 ?
N3 C13 C14 . 179.2(5) ?
C13 C14 H14A . 109.5 ?
C13 C14 H14B . 109.5 ?
H14A C14 H14B . 109.5 ?
C13 C14 H14C . 109.5 ?
H14A C14 H14C . 109.5 ?
H14B C14 H14C . 109.5 ?
N2 C2 C6 . 122.9(4) ?
N2 C2 C1 . 116.7(3) ?
C6 C2 C1 . 120.4(4) ?
C2 C6 C5 . 116.6(4) ?
C2 C6 C7 . 118.5(4) ?
C5 C6 C7 . 124.9(4) ?
C10 C9 C1 . 115.5(4) ?
C10 C9 C8 . 126.2(4) ?
C1 C9 C8 . 118.3(4) ?
C5 C4 C3 . 120.3(4) ?
C5 C4 H4 . 119.9 ?
C3 C4 H4 . 119.9 ?
N1 C1 C2 . 116.8(3) ?
N1 C1 C9 . 123.5(3) ?
C2 C1 C9 . 119.6(4) ?
N2 C3 C4 . 121.9(4) ?
N2 C3 H3 . 119.0 ?
C4 C3 H3 . 119.0 ?
C4 C5 C6 . 119.3(4) ?
C4 C5 H5 . 120.4 ?
C6 C5 H5 . 120.4 ?
N1 C12 C11 . 121.5(3) ?
N1 C12 H12 . 119.2 ?
C11 C12 H12 . 119.2 ?
C10 C11 C12 . 119.5(3) ?
C10 C11 H11 . 120.3 ?
C12 C11 H11 . 120.3 ?
C8 C7 C6 . 121.2(4) ?
C8 C7 H7 . 119.4 ?
C6 C7 H7 . 119.4 ?
C7 C8 C9 . 121.9(4) ?
C7 C8 H8 . 119.0 ?
C9 C8 H8 . 119.0 ?
C11 C10 C9 . 120.8(3) ?
C11 C10 H10 . 119.6 ?
C9 C10 H10 . 119.6 ?
O5 Cl2 O8 . 110.7(3) ?
O5 Cl2 O6 . 107.4(3) ?
O8 Cl2 O6 . 110.2(2) ?
O5 Cl2 O7 . 110.2(4) ?
O8 Cl2 O7 . 108.2(3) ?
O6 Cl2 O7 . 110.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.989(3) yes
Cu1 N3 . 1.983(3) yes
Cu1 N4 . 1.997(3) yes
Cu1 N2 . 2.010(3) yes
Cu1 O2 1_545 2.433(3) yes
Cl1 O3 . 1.445(2) yes
Cl1 O4 . 1.443(3) yes
Cl1 O1 . 1.451(3) yes
Cl1 O2 . 1.457(3) yes
O2 Cu1 1_565 2.433(3) yes
N3 C13 . 1.118(5) ?
N4 C15 . 1.136(5) ?
N2 C3 . 1.328(5) ?
N2 C2 . 1.357(5) ?
N1 C12 . 1.335(4) ?
N1 C1 . 1.354(4) ?
C15 C16 . 1.452(5) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C13 C14 . 1.489(6) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C2 C6 . 1.414(5) ?
C2 C1 . 1.424(5) ?
C6 C5 . 1.423(7) ?
C6 C7 . 1.421(6) ?
C9 C10 . 1.412(6) ?
C9 C1 . 1.419(5) ?
C9 C8 . 1.422(6) ?
C4 C5 . 1.369(6) ?
C4 C3 . 1.398(6) ?
C4 H4 . 0.9500 ?
C3 H3 . 0.9500 ?
C5 H5 . 0.9500 ?
C12 C11 . 1.406(5) ?
C12 H12 . 0.9500 ?
C11 C10 . 1.372(6) ?
C11 H11 . 0.9500 ?
C7 C8 . 1.353(7) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C10 H10 . 0.9500 ?
Cl2 O5 . 1.420(4) yes
Cl2 O8 . 1.425(4) yes
Cl2 O6 . 1.435(3) yes
Cl2 O7 . 1.422(4) yes
