#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/42/2204209.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_2204209
loop_
_publ_author_name
'Wang, Jing'
'Tong, Ming-Liang'
_publ_section_title
;
 Di-μ-methoxo-bis[dipyridinecopper(II)] diperchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1223
_journal_page_last               m1224
_journal_paper_doi               10.1107/S1600536804018987
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C H3 O)2 (C5 H5 N)4] (Cl O4)2'
_chemical_formula_moiety         'C22 H26 Cu2 N4 O2 2+, 2Cl O4 -'
_chemical_formula_sum            'C22 H26 Cl2 Cu2 N4 O10'
_chemical_formula_weight         704.45
_chemical_name_systematic
;
Di-μ-methoxobis[dipyridinecopper(II)] diperchlorate
;
_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                 108.697(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.528(4)
_cell_length_b                   16.850(9)
_cell_length_c                   10.185(6)
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2080
_cell_volume                     1386.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8628
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2230
_reflns_number_total             2666
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6400.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2204209
_cod_database_fobs_code          2204209
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_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
_atom_site_type_symbol
Cu1 -0.90756(3) 0.562718(16) -0.90737(3) 0.03488(14) Uani d . 1 Cu
O1 -0.86813(19) 0.46463(9) -0.98686(16) 0.0331(4) Uani d . 1 O
N1 -0.9723(2) 0.66512(12) -0.8416(2) 0.0379(5) Uani d . 1 N
N2 -0.6698(3) 0.58083(12) -0.7970(2) 0.0392(5) Uani d . 1 N
C1 -1.0324(3) 0.72423(16) -0.9298(3) 0.0492(7) Uani d . 1 C
H1 -1.0452 0.7166 -1.0231 0.059 Uiso calc R 1 H
C2 -1.0766(4) 0.79631(17) -0.8884(3) 0.0568(8) Uani d . 1 C
H2 -1.1156 0.8370 -0.9523 0.068 Uiso calc R 1 H
C3 -1.0623(3) 0.80729(16) -0.7514(3) 0.0528(7) Uani d . 1 C
H3 -1.0934 0.8550 -0.7212 0.063 Uiso calc R 1 H
C4 -1.0013(3) 0.74628(16) -0.6603(3) 0.0497(7) Uani d . 1 C
H4 -0.9894 0.7522 -0.5668 0.060 Uiso calc R 1 H
C5 -0.9579(3) 0.67644(15) -0.7084(3) 0.0435(6) Uani d . 1 C
H5 -0.9169 0.6353 -0.6459 0.052 Uiso calc R 1 H
C6 -0.5932(3) 0.64982(16) -0.8013(3) 0.0472(7) Uani d . 1 C
H6 -0.6530 0.6901 -0.8580 0.057 Uiso calc R 1 H
C7 -0.4306(3) 0.66379(18) -0.7260(3) 0.0552(8) Uani d . 1 C
H7 -0.3825 0.7128 -0.7311 0.066 Uiso calc R 1 H
C8 -0.3394(4) 0.6045(2) -0.6430(3) 0.0555(8) Uani d . 1 C
H8 -0.2285 0.6121 -0.5922 0.067 Uiso calc R 1 H
C9 -0.4169(4) 0.5339(2) -0.6375(3) 0.0564(8) Uani d . 1 C
H9 -0.3589 0.4932 -0.5808 0.068 Uiso calc R 1 H
C10 -0.5797(3) 0.52302(16) -0.7153(3) 0.0473(6) Uani d . 1 C
H10 -0.6294 0.4743 -0.7116 0.057 Uiso calc R 1 H
C11 -0.7315(3) 0.44901(16) -1.0326(3) 0.0473(7) Uani d . 1 C
H11A -0.7385 0.3956 -1.0670 0.071 Uiso calc R 1 H
H11B -0.6308 0.4553 -0.9567 0.071 Uiso calc R 1 H
H11C -0.7322 0.4854 -1.1053 0.071 Uiso calc R 1 H
Cl1 -0.99299(8) 0.39356(4) -0.71571(6) 0.04589(19) Uani d . 1 Cl
O2 -0.9520(3) 0.47617(11) -0.70503(19) 0.0533(5) Uani d . 1 O
O3 -1.1126(2) 0.37655(11) -0.84887(19) 0.0520(5) Uani d . 1 O
O4 -0.8448(3) 0.34862(14) -0.7021(3) 0.0852(8) Uani d . 1 O
O5 -1.0592(3) 0.37216(17) -0.6100(2) 0.0889(9) Uani d . 1 O
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 . 3_363 80.49(7) yes
O1 Cu1 N1 . . 173.69(7) yes
O1 Cu1 N1 3_363 . 93.60(8) yes
O1 Cu1 N2 . . 94.90(8) ?
O1 Cu1 N2 3_363 . 174.91(7) yes
N1 Cu1 N2 . . 91.08(9) yes
O1 Cu1 O2 . . 86.68(7) ?
O1 Cu1 O2 3_363 . 86.52(7) ?
N1 Cu1 O2 . . 95.22(8) ?
N2 Cu1 O2 . . 91.08(8) ?
O1 Cu1 O3 . 3_363 82.47(7) ?
O1 Cu1 O3 3_363 3_363 85.53(7) ?
N1 Cu1 O3 . 3_363 94.92(8) ?
N2 Cu1 O3 . 3_363 96.05(8) ?
O2 Cu1 O3 . 3_363 167.47(6) ?
O1 Cu1 Cu1 . 3_363 40.36(5) ?
O1 Cu1 Cu1 3_363 3_363 40.13(5) ?
N1 Cu1 Cu1 . 3_363 133.69(6) ?
N2 Cu1 Cu1 . 3_363 135.23(6) ?
O2 Cu1 Cu1 . 3_363 85.55(6) ?
O3 Cu1 Cu1 3_363 3_363 82.14(5) ?
C11 O1 Cu1 . . 125.12(15) ?
C11 O1 Cu1 . 3_363 123.20(16) ?
Cu1 O1 Cu1 . 3_363 99.51(7) yes
C1 N1 C5 . . 118.0(2) ?
C1 N1 Cu1 . . 120.67(18) ?
C5 N1 Cu1 . . 121.34(17) ?
C6 N2 C10 . . 117.3(2) ?
C6 N2 Cu1 . . 122.02(18) ?
C10 N2 Cu1 . . 120.68(18) ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C4 C3 C2 . . 118.5(2) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 122.6(3) ?
N1 C5 H5 . . 118.7 ?
C4 C5 H5 . . 118.7 ?
N2 C6 C7 . . 123.1(3) ?
N2 C6 H6 . . 118.5 ?
C7 C6 H6 . . 118.5 ?
C6 C7 C8 . . 119.3(3) ?
C6 C7 H7 . . 120.4 ?
C8 C7 H7 . . 120.4 ?
C9 C8 C7 . . 118.1(3) ?
C9 C8 H8 . . 121.0 ?
C7 C8 H8 . . 121.0 ?
C8 C9 C10 . . 120.2(3) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
N2 C10 C9 . . 122.0(3) ?
N2 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
O1 C11 H11A . . 109.5 ?
O1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O5 Cl1 O2 . . 109.75(15) ?
O5 Cl1 O3 . . 109.33(13) ?
O2 Cl1 O3 . . 110.32(11) ?
O5 Cl1 O4 . . 110.19(18) ?
O2 Cl1 O4 . . 108.57(14) ?
O3 Cl1 O4 . . 108.67(15) ?
Cl1 O2 Cu1 . . 124.67(10) ?
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 O1 . 1.9170(18) yes
Cu1 O1 3_363 1.9263(18) yes
Cu1 N1 . 1.992(2) yes
Cu1 N2 . 2.002(2) yes
Cu1 O2 . 2.649(2) yes
Cu1 O3 3_363 2.741(2) yes
Cu1 Cu1 3_363 2.9336(11) yes
O1 C11 . 1.411(3) ?
O1 Cu1 3_363 1.9263(18) ?
N1 C1 . 1.329(3) ?
N1 C5 . 1.336(3) ?
N2 C6 . 1.341(3) ?
N2 C10 . 1.350(3) ?
C1 C2 . 1.377(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.374(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.371(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.371(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.373(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.377(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.371(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.372(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
Cl1 O5 . 1.413(2) ?
Cl1 O2 . 1.431(2) ?
Cl1 O3 . 1.4404(19) ?
Cl1 O4 . 1.441(2) ?
