#------------------------------------------------------------------------------
#$Date: 2016-02-18 10:40:55 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/50/00/3500012.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_3500012
loop_
_publ_author_name
'Alfonso Fern\'andez-Botello'
'Miguel Quir\'os'
'Virtudes Moreno'
_publ_section_title
;
 A Cu(II) polymeric compound with fluconazol
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2012
_chemical_formula_sum            'C30 H44 Cl2 Cu F4 N12 O8 S2'
_chemical_formula_weight         975.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 128.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.258(3)
_cell_length_b                   9.190(2)
_cell_length_c                   19.901(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      12.7
_cell_volume                     2180.9(12)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.05 - 1.20, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4990
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_restrained_S_obs      1.282
_refine_ls_R_factor_all          0.2407
_refine_ls_R_factor_obs          0.1248
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3248
_refine_ls_wR_factor_obs         0.2162
_reflns_number_observed          2438
_reflns_number_total             4990
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cuflu.cif
_cod_data_source_block           cuflu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+25.0000P] 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^)+(0.0300P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2180.8(8)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               3500012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0469(11) 0.0436(11) 0.0352(10) 0.0121(10) 0.0317(9) 0.0126(10)
Cl 0.060(2) 0.043(2) 0.051(2) -0.0024(15) 0.032(2) -0.004(2)
C1 0.042(6) 0.040(6) 0.030(5) 0.002(5) 0.025(5) 0.000(5)
N11 0.045(5) 0.034(5) 0.035(5) 0.005(4) 0.031(5) 0.006(4)
N12 0.062(7) 0.038(6) 0.037(5) 0.001(5) 0.028(5) -0.005(5)
C13 0.075(9) 0.039(7) 0.050(7) 0.000(6) 0.043(7) -0.014(7)
N14 0.039(5) 0.046(6) 0.034(5) 0.011(4) 0.028(5) 0.009(4)
C15 0.040(6) 0.039(6) 0.028(5) 0.004(5) 0.021(5) -0.003(5)
C2 0.037(6) 0.028(6) 0.041(6) -0.002(5) 0.029(5) -0.003(5)
O2 0.039(4) 0.055(5) 0.048(5) 0.007(4) 0.030(4) 0.008(4)
C21 0.034(6) 0.042(7) 0.030(5) -0.003(5) 0.023(5) -0.005(5)
C22 0.046(7) 0.051(8) 0.037(6) 0.000(6) 0.027(6) -0.013(6)
F22 0.043(4) 0.068(5) 0.062(4) 0.014(4) 0.026(4) -0.005(4)
C23 0.043(7) 0.067(9) 0.049(7) 0.019(7) 0.027(6) 0.018(7)
C24 0.054(8) 0.048(8) 0.059(8) 0.012(7) 0.034(7) 0.010(7)
F24 0.094(6) 0.051(5) 0.093(6) 0.030(5) 0.050(5) 0.026(5)
C25 0.049(8) 0.037(7) 0.062(8) -0.006(6) 0.030(7) -0.012(6)
C26 0.041(6) 0.038(7) 0.043(6) 0.008(5) 0.023(6) -0.003(6)
C3 0.049(7) 0.042(7) 0.044(6) 0.007(5) 0.037(6) 0.001(6)
N31 0.041(5) 0.043(6) 0.035(5) 0.004(4) 0.029(5) 0.002(4)
N32 0.045(6) 0.112(10) 0.037(6) 0.014(6) 0.024(5) -0.006(6)
C33 0.050(8) 0.120(14) 0.040(7) 0.020(8) 0.031(7) 0.005(9)
N34 0.039(5) 0.041(6) 0.030(5) 0.001(4) 0.024(4) 0.000(4)
C35 0.039(6) 0.040(7) 0.040(6) 0.008(5) 0.029(6) 0.008(5)
O1W 0.068(6) 0.080(7) 0.061(6) -0.024(5) 0.035(5) -0.007(6)
O2W 0.079(7) 0.098(9) 0.068(7) 0.012(7) 0.025(6) -0.027(7)
S 0.050(2) 0.092(4) 0.056(3) 0.002(2) 0.030(2) -0.007(3)
O1D 0.096(9) 0.158(12) 0.078(7) -0.042(8) 0.056(7) -0.072(9)
C1D 0.080(12) 0.151(18) 0.111(15) -0.004(14) 0.071(12) -0.020(13)
C2D 0.096(13) 0.147(18) 0.056(10) -0.020(11) 0.040(10) -0.036(13)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.5000 0.5000 0.5000 0.0377(5) Uani 1 d S .
Cl Cl 0.6218(3) 0.7544(3) 0.5909(2) 0.0526(8) Uani 1 d . .
C1 C 0.2820(9) 0.9248(12) 0.2499(6) 0.035(3) Uani 1 d . .
H11 H 0.3098(9) 0.9997(12) 0.2933(6) 0.043 Uiso 1 d R .
H12 H 0.2008(9) 0.9253(12) 0.2139(6) 0.043 Uiso 1 d R .
N11 N 0.3229(7) 0.7839(9) 0.2925(5) 0.034(2) Uani 1 d . .
N12 N 0.2688(9) 0.6593(11) 0.2462(6) 0.048(3) Uani 1 d . .
C13 C 0.3251(11) 0.5588(14) 0.3069(8) 0.052(3) Uani 1 d . .
H13 H 0.3099(11) 0.4600(14) 0.2952(8) 0.062 Uiso 1 d R .
N14 N 0.4055(7) 0.6090(10) 0.3865(5) 0.036(2) Uani 1 d . .
C15 C 0.4019(9) 0.7509(12) 0.3738(6) 0.036(2) Uani 1 d . .
H15 H 0.4490(9) 0.8183(12) 0.4167(6) 0.043 Uiso 1 d R .
C2 C 0.3160(9) 0.9631(11) 0.1949(7) 0.032(2) Uani 1 d . .
O2 O 0.4349(6) 0.9615(9) 0.2451(5) 0.046(2) Uani 1 d . .
C21 C 0.2693(9) 1.1154(12) 0.1573(6) 0.033(2) Uani 1 d . .
C22 C 0.1543(10) 1.1458(13) 0.1040(7) 0.044(3) Uani 1 d . .
F22 F 0.0824(6) 1.0408(8) 0.0882(4) 0.062(2) Uani 1 d . .
C23 C 0.1102(11) 1.2799(15) 0.0666(8) 0.054(3) Uani 1 d . .
H23 H 0.0334(11) 1.2969(15) 0.0318(8) 0.064 Uiso 1 d R .
C24 C 0.1826(11) 1.3865(14) 0.0821(8) 0.055(3) Uani 1 d . .
F24 F 0.1379(7) 1.5188(9) 0.0444(5) 0.085(3) Uani 1 d . .
C25 C 0.2952(10) 1.3655(13) 0.1324(8) 0.052(3) Uani 1 d . .
H25 H 0.3426(10) 1.4406(13) 0.1419(8) 0.063 Uiso 1 d R .
C26 C 0.3381(10) 1.2292(12) 0.1695(7) 0.043(3) Uani 1 d . .
H26 H 0.4150(10) 1.2136(12) 0.2033(7) 0.051 Uiso 1 d R .
C3 C 0.2748(10) 0.8547(12) 0.1234(7) 0.040(3) Uani 1 d . .
H31 H 0.3101(10) 0.7613(12) 0.1485(7) 0.047 Uiso 1 d R .
H32 H 0.1944(10) 0.8423(12) 0.0901(7) 0.047 Uiso 1 d R .
N31 N 0.2986(7) 0.8999(10) 0.0661(5) 0.036(2) Uani 1 d . .
N32 N 0.2169(8) 0.9426(14) -0.0155(6) 0.065(3) Uani 1 d . .
C33 C 0.2725(11) 0.9759(18) -0.0430(8) 0.068(4) Uani 1 d . .
H33 H 0.2380(11) 1.0095(18) -0.0984(8) 0.082 Uiso 1 d R .
N34 N 0.3828(7) 0.9583(10) 0.0147(5) 0.036(2) Uani 1 d . .
C35 C 0.3963(9) 0.9113(12) 0.0835(7) 0.037(3) Uani 1 d . .
H35 H 0.4648(9) 0.8894(12) 0.1362(7) 0.044 Uiso 1 d R .
O1W O 0.5455(8) 1.0875(11) 0.3972(6) 0.073(3) Uani 1 d . .
O2W O 0.7267(9) 1.0098(13) 0.5556(6) 0.096(4) Uani 1 d . .
S S 0.0545(4) 0.7130(6) 0.2628(3) 0.0684(13) Uani 0.84 d P 1
S' S -0.0129(27) 0.8270(36) 0.2311(19) 0.089(8) Uiso 0.16 d P 2
O1D O 0.1123(10) 0.8550(15) 0.2914(7) 0.109(5) Uani 1 d . .
C1D C -0.0549(15) 0.7255(24) 0.2727(12) 0.106(7) Uani 1 d . .
C2D C -0.0286(15) 0.7230(23) 0.1487(10) 0.105(7) Uani 1 d . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N34 Cu N34 180.000(3) 4_576 2_645
N34 Cu N14 89.4(3) 4_576 .
N34 Cu N14 90.6(3) 2_645 .
N34 Cu N14 90.6(3) 4_576 3_666
N34 Cu N14 89.4(3) 2_645 3_666
N14 Cu N14 180.000(3) . 3_666
N34 Cu Cl 92.2(3) 4_576 .
N34 Cu Cl 87.8(3) 2_645 .
N14 Cu Cl 91.8(3) . .
N14 Cu Cl 88.2(3) 3_666 .
Cu Cl O2W 134.0(2) . .
N11 C1 C2 114.2(8) . .
C15 N11 N12 109.8(9) . .
C15 N11 C1 130.7(9) . .
N12 N11 C1 119.3(8) . .
C13 N12 N11 101.1(9) . .
N12 C13 N14 115.5(11) . .
C15 N14 C13 102.5(9) . .
C15 N14 Cu 127.9(8) . .
C13 N14 Cu 129.4(8) . .
N11 C15 N14 111.1(10) . .
O2 C2 C3 104.6(8) . .
O2 C2 C1 110.6(8) . .
C3 C2 C1 113.4(8) . .
O2 C2 C21 110.6(8) . .
C3 C2 C21 110.3(8) . .
C1 C2 C21 107.4(8) . .
C2 O2 O1W 115.0(6) . .
C26 C21 C22 115.7(10) . .
C26 C21 C2 121.9(9) . .
C22 C21 C2 122.2(9) . .
F22 C22 C23 117.6(11) . .
F22 C22 C21 119.2(10) . .
C23 C22 C21 123.1(11) . .
C24 C23 C22 117.9(11) . .
C25 C24 C23 122.7(12) . .
C25 C24 F24 120.0(12) . .
C23 C24 F24 117.4(12) . .
C24 C25 C26 118.6(11) . .
C21 C26 C25 122.0(11) . .
N31 C3 C2 112.8(9) . .
C35 N31 N32 109.9(8) . .
C35 N31 C3 128.0(9) . .
N32 N31 C3 122.1(9) . .
C33 N32 N31 102.7(10) . .
N32 C33 N34 114.5(11) . .
C35 N34 C33 103.3(9) . .
C35 N34 Cu 129.2(7) . 2_655
C33 N34 Cu 127.5(7) . 2_655
N31 C35 N34 109.7(10) . .
O2 O1W O2W 133.0(5) . .
O2 O1W Cl 109.2(3) . 3_676
O2W O1W Cl 109.4(4) . 3_676
O1W O2W O1D 137.4(6) . 3_676
O1W O2W Cl 99.5(4) . .
O1D O2W Cl 108.5(4) 3_676 .
O1D S C2D 103.0(8) . .
O1D S C1D 105.9(9) . .
C2D S C1D 99.5(9) . .
O1D S' C1D 113.5(21) . .
O1D S' C2D 101.4(19) . .
C1D S' C2D 107.0(20) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N34 2.022(8) 4_576
Cu N34 2.022(8) 2_645
Cu N14 2.030(8) .
Cu N14 2.030(8) 3_666
Cu Cl 2.828(3) .
Cl O2W 3.158(11) .
C1 N11 1.458(13) .
C1 C2 1.517(13) .
N11 C15 1.315(12) .
N11 N12 1.376(12) .
N12 C13 1.325(14) .
C13 N14 1.343(14) .
N14 C15 1.322(13) .
C2 O2 1.424(12) .
C2 C3 1.516(14) .
C2 C21 1.536(14) .
O2 O1W 2.642(11) .
C21 C26 1.392(14) .
C21 C22 1.400(15) .
C22 F22 1.343(12) .
C22 C23 1.38(2) .
C23 C24 1.36(2) .
C24 C25 1.36(2) .
C24 F24 1.367(14) .
C25 C26 1.39(2) .
C3 N31 1.455(12) .
N31 C35 1.307(12) .
N31 N32 1.349(12) .
N32 C33 1.302(14) .
C33 N34 1.328(14) .
N34 C35 1.323(12) .
N34 Cu 2.022(8) 2_655
O1W O2W 2.686(14) .
O1W Cl 3.071(10) 3_676
O2W O1D 2.742(15) 3_676
S O1D 1.476(12) .
S C2D 1.78(2) .
S C1D 1.80(2) .
S' O1D 1.52(3) .
S' C1D 1.62(3) .
S' C2D 1.78(3) .