#------------------------------------------------------------------------------
#$Date: 2016-03-27 06:10:04 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180546 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114010.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_7114010
loop_
_publ_author_name
'Tao, Jun'
'Zhang, Yong'
'Tong, Ming-Liang'
'Chen, Xiao-Ming'
'Yuen, Tan'
'Lin, C. L.'
'Huang, Xiaoying'
'Li, Jing'
_publ_section_title
;
 A mixed-valence copper coordination polymer generated by hydrothermal
 metal/ligand redox reactions
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1342
_journal_page_last               1343
_journal_paper_doi               10.1039/b203301a
_journal_year                    2002
_chemical_formula_sum            'C18 H11 Cu2 N2 O5'
_chemical_formula_weight         462.37
_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                 91.54
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3310(10)
_cell_length_b                   22.863(7)
_cell_length_c                   13.088(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1594.6(8)
_computing_cell_refinement       'SHELXTL-plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXL-97  (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4024
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  0.6716
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0006(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+6.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2438
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203301a.txt
_cod_data_source_block           cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+6.2256P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+6.2256P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114010
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.10156(14) 0.05367(3) 0.04987(6) 0.0358(2) Uani 1 d .
Cu2 Cu 0.05601(14) 0.17850(4) 0.37738(6) 0.0388(2) Uani 1 d .
N1 N 0.3386(9) 0.2103(2) 0.3061(3) 0.0306(10) Uani 1 d .
N2 N 1.3030(9) 0.3037(2) -0.0219(4) 0.0331(11) Uani 1 d .
O1 O -0.0660(9) 0.0903(2) 0.3427(3) 0.0436(11) Uani 1 d .
O2 O 0.0546(8) 0.08533(18) 0.1825(3) 0.0390(10) Uani 1 d .
O3 O -0.3844(8) -0.10059(19) -0.0227(4) 0.0461(12) Uani 1 d .
O4 O -0.7580(8) -0.1184(2) 0.0372(3) 0.0445(11) Uani 1 d .
O5 O -0.1473(7) -0.00616(17) 0.0697(3) 0.0372(10) Uani 1 d .
C1 C 0.4054(12) 0.2676(3) 0.3055(5) 0.0376(14) Uani 1 d .
H1A H 0.3151 0.2944 0.3474 0.080 Uiso 1 d R
C2 C 0.5973(12) 0.2887(3) 0.2470(5) 0.0347(13) Uani 1 d .
H2A H 0.6428 0.3293 0.2504 0.080 Uiso 1 d R
C3 C 0.7261(10) 0.2510(2) 0.1831(4) 0.0275(11) Uani 1 d .
C4 C 0.6546(10) 0.1924(2) 0.1830(4) 0.0301(12) Uani 1 d .
H4A H 0.7375 0.1650 0.1398 0.080 Uiso 1 d R
C5 C 0.4655(10) 0.1740(3) 0.2449(5) 0.0329(13) Uani 1 d .
H5A H 0.4213 0.1332 0.2444 0.080 Uiso 1 d R
C6 C 0.9263(11) 0.2710(3) 0.1133(4) 0.0315(12) Uani 1 d .
C7 C 0.9581(12) 0.3288(3) 0.0839(5) 0.0381(14) Uani 1 d .
H7A H 0.8482 0.3584 0.1094 0.080 Uiso 1 d R
C8 C 1.1478(12) 0.3439(3) 0.0180(5) 0.0365(14) Uani 1 d .
H8A H 1.1689 0.3843 0.0001 0.080 Uiso 1 d R
C9 C 1.2731(11) 0.2476(3) 0.0077(5) 0.0341(13) Uani 1 d .
H9A H 1.3886 0.2190 -0.0170 0.080 Uiso 1 d R
C10 C 1.0886(10) 0.2294(3) 0.0709(4) 0.0315(12) Uani 1 d .
H10A H 1.0686 0.1886 0.0862 0.080 Uiso 1 d R
C11 C -0.0837(11) 0.0673(2) 0.2558(4) 0.0319(13) Uani 1 d .
C12 C -0.2766(11) 0.0202(2) 0.2372(5) 0.0321(13) Uani 1 d .
C13 C -0.3020(11) -0.0142(2) 0.1471(4) 0.0310(12) Uani 1 d .
C14 C -0.4999(11) -0.0552(2) 0.1364(4) 0.0305(12) Uani 1 d .
C15 C -0.5515(11) -0.0931(2) 0.0430(5) 0.0337(13) Uani 1 d .
C16 C -0.6620(12) -0.0623(3) 0.2191(5) 0.0410(15) Uani 1 d .
H16A H -0.7933 -0.0910 0.2138 0.080 Uiso 1 d R
C17 C -0.6367(14) -0.0299(3) 0.3073(6) 0.0502(18) Uani 1 d .
H17A H -0.7529 -0.0348 0.3614 0.080 Uiso 1 d R
C18 C -0.4414(13) 0.0104(3) 0.3171(5) 0.0439(16) Uani 1 d .
H18A H -0.4186 0.0318 0.3798 0.080 Uiso 1 d 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
O3 Cu1 O2 94.63(18) 3 .
O3 Cu1 O5 92.77(17) 3 3
O2 Cu1 O5 167.99(18) . 3
O3 Cu1 O5 169.21(18) 3 .
O2 Cu1 O5 92.26(17) . .
O5 Cu1 O5 79.14(18) 3 .
O3 Cu1 Cu1 131.98(13) 3 3
O2 Cu1 Cu1 131.27(13) . 3
O5 Cu1 Cu1 39.60(11) 3 3
O5 Cu1 Cu1 39.54(12) . 3
N1 Cu2 N2 143.9(2) . 4_466
N1 Cu2 O1 118.83(19) . .
N2 Cu2 O1 97.26(18) 4_466 .
C5 N1 C1 117.0(5) . .
C5 N1 Cu2 117.7(4) . .
C1 N1 Cu2 124.9(4) . .
C9 N2 C8 117.2(5) . .
C9 N2 Cu2 118.7(4) . 4_765
C8 N2 Cu2 124.1(4) . 4_765
C11 O1 Cu2 126.5(4) . .
C11 O2 Cu1 130.3(4) . .
C15 O3 Cu1 129.0(4) . 3
C13 O5 Cu1 129.3(4) . 3
C13 O5 Cu1 129.8(4) . .
Cu1 O5 Cu1 100.86(18) 3 .
N1 C1 C2 122.6(5) . .
C1 C2 C3 120.0(5) . .
C4 C3 C2 117.1(5) . .
C4 C3 C6 119.5(5) . .
C2 C3 C6 123.3(5) . .
C5 C4 C3 119.9(5) . .
N1 C5 C4 123.2(5) . .
C7 C6 C10 116.9(5) . .
C7 C6 C3 123.6(5) . .
C10 C6 C3 119.4(5) . .
C6 C7 C8 120.3(5) . .
N2 C8 C7 122.3(5) . .
N2 C9 C10 123.8(5) . .
C9 C10 C6 119.5(5) . .
O1 C11 O2 120.6(5) . .
O1 C11 C12 118.7(5) . .
O2 C11 C12 120.6(5) . .
C18 C12 C13 118.9(6) . .
C18 C12 C11 115.7(5) . .
C13 C12 C11 125.4(5) . .
O5 C13 C14 119.4(5) . .
O5 C13 C12 120.4(5) . .
C14 C13 C12 120.1(5) . .
C16 C14 C13 118.1(5) . .
C16 C14 C15 116.7(5) . .
C13 C14 C15 125.2(5) . .
O4 C15 O3 122.2(6) . .
O4 C15 C14 117.1(5) . .
O3 C15 C14 120.6(5) . .
C17 C16 C14 122.2(6) . .
C16 C17 C18 119.3(6) . .
C17 C18 C12 121.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.892(4) 3
Cu1 O2 1.904(4) .
Cu1 O5 1.925(4) 3
Cu1 O5 1.928(4) .
Cu1 Cu1 2.9705(15) 3
Cu2 N1 1.935(5) .
Cu2 N2 1.953(5) 4_466
Cu2 O1 2.163(5) .
N1 C5 1.348(7) .
N1 C1 1.358(8) .
N2 C9 1.350(7) .
N2 C8 1.351(8) .
N2 Cu2 1.953(5) 4_765
O1 C11 1.254(7) .
O2 C11 1.292(7) .
O3 C15 1.267(7) .
O3 Cu1 1.892(4) 3
O4 C15 1.244(7) .
O5 C13 1.336(6) .
O5 Cu1 1.925(4) 3
C1 C2 1.382(8) .
C2 C3 1.395(8) .
C3 C4 1.393(8) .
C3 C6 1.495(7) .
C4 C5 1.376(7) .
C6 C7 1.389(8) .
C6 C10 1.409(8) .
C7 C8 1.391(8) .
C9 C10 1.367(8) .
C11 C12 1.505(8) .
C12 C18 1.402(8) .
C12 C13 1.421(8) .
C13 C14 1.415(8) .
C14 C16 1.413(8) .
C14 C15 1.518(8) .
C16 C17 1.374(10) .
C17 C18 1.394(10) .
