#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302056.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_4302056
loop_
_publ_author_name
'Antonio Sousa-Pedrares'
'María Luz Durán'
'José Arturo García-Vázquez'
'Jaime Romero'
'Antonio Sousa'
'José A. Real'
_publ_section_title
;
Synthesis and X-ray Structures of a Series of Heteroleptic Selenites of
Copper
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4031
_journal_page_last               4043
_journal_paper_doi               10.1021/ic8019099
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C10 H14 Cu N2 O6 Se'
_chemical_formula_weight         400.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.551(4)
_cell_angle_beta                 89.148(4)
_cell_angle_gamma                74.841(4)
_cell_formula_units_Z            2
_cell_length_a                   8.037(2)
_cell_length_b                   8.792(2)
_cell_length_c                   10.337(3)
_cell_measurement_reflns_used    1333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.505
_cell_volume                     674.8(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7864
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  0.4485
_exptl_absorpt_correction_T_min  0.2155
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0273
_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)+(0.0403P)²+0.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                2425
_reflns_number_total             2966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019099_si_001_4.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4302056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.88123(4) 0.43817(4) 0.73547(3) 0.02374(10) Uani 1 1 d . . .
Se1 Se 1.10277(3) 0.27010(3) 0.53186(3) 0.02538(9) Uani 1 1 d . . .
O1 O 1.0847(3) 0.2991(2) 0.68701(18) 0.0357(5) Uani 1 1 d . . .
O2 O 1.1927(2) 0.4240(2) 0.44867(18) 0.0289(4) Uani 1 1 d . . .
O3 O 1.2724(3) 0.1059(2) 0.5613(2) 0.0372(5) Uani 1 1 d . . .
O4 O 0.6670(3) 0.3076(3) 0.7288(2) 0.0334(5) Uani 1 1 d . . .
N1 N 0.9525(3) 0.3158(3) 0.9317(2) 0.0235(5) Uani 1 1 d . . .
N2 N 0.7169(3) 0.5892(3) 0.8257(2) 0.0243(5) Uani 1 1 d . . .
C1 C 1.0742(4) 0.1734(3) 0.9765(3) 0.0307(6) Uani 1 1 d . . .
H1 H 1.1391 0.1295 0.9139 0.037 Uiso 1 1 calc R . .
C2 C 1.1072(4) 0.0890(4) 1.1117(3) 0.0370(7) Uani 1 1 d . . .
H2 H 1.1914 -0.0109 1.1400 0.044 Uiso 1 1 calc R . .
C3 C 1.0133(4) 0.1553(4) 1.2040(3) 0.0376(7) Uani 1 1 d . . .
H3 H 1.0337 0.1005 1.2959 0.045 Uiso 1 1 calc R . .
C4 C 0.8885(4) 0.3036(4) 1.1603(3) 0.0317(6) Uani 1 1 d . . .
H4 H 0.8248 0.3505 1.2218 0.038 Uiso 1 1 calc R . .
C5 C 0.8602(3) 0.3811(3) 1.0225(2) 0.0227(5) Uani 1 1 d . . .
C6 C 0.7277(3) 0.5391(3) 0.9619(3) 0.0236(5) Uani 1 1 d . . .
C7 C 0.6237(4) 0.6281(4) 1.0367(3) 0.0334(7) Uani 1 1 d . . .
H7 H 0.6352 0.5923 1.1306 0.040 Uiso 1 1 calc R . .
C8 C 0.5015(4) 0.7721(4) 0.9696(3) 0.0373(7) Uani 1 1 d . . .
H8 H 0.4287 0.8334 1.0181 0.045 Uiso 1 1 calc R . .
C9 C 0.4888(4) 0.8234(4) 0.8308(3) 0.0358(7) Uani 1 1 d . . .
H9 H 0.4079 0.9199 0.7840 0.043 Uiso 1 1 calc R . .
C10 C 0.5986(4) 0.7285(3) 0.7622(3) 0.0305(6) Uani 1 1 d . . .
H10 H 0.5899 0.7628 0.6683 0.037 Uiso 1 1 calc R . .
H4A H 0.669(5) 0.241(5) 0.687(4) 0.052(12) Uiso 1 1 d . . .
H4B H 0.583(5) 0.384(4) 0.698(4) 0.041(10) Uiso 1 1 d . . .
O1S O 1.3878(4) -0.1384(3) 0.4451(3) 0.0425(6) Uani 1 1 d . . .
H1A H 1.343(6) -0.063(6) 0.472(5) 0.085(17) Uiso 1 1 d . . .
H1B H 1.483(5) -0.130(5) 0.432(4) 0.052(13) Uiso 1 1 d . . .
O2S O 1.3627(3) 0.5458(3) 0.6207(2) 0.0371(5) Uani 1 1 d . . .
H2A H 1.312(5) 0.501(5) 0.573(4) 0.061(13) Uiso 1 1 d . . .
H2B H 1.376(5) 0.619(4) 0.582(4) 0.034(12) Uiso 1 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O1 Cu1 O2 95.30(8) . 2_766 ?
O1 Cu1 N1 88.70(8) . . ?
O2 Cu1 N1 174.39(8) 2_766 . ?
O1 Cu1 N2 163.24(9) . . ?
O2 Cu1 N2 95.40(8) 2_766 . ?
N1 Cu1 N2 79.84(9) . . ?
O1 Cu1 O4 104.57(9) . . ?
O2 Cu1 O4 89.49(8) 2_766 . ?
N1 Cu1 O4 93.31(8) . . ?
N2 Cu1 O4 88.39(9) . . ?
O3 Se1 O1 100.93(10) . . ?
O3 Se1 O2 101.48(10) . . ?
O1 Se1 O2 101.36(10) . . ?
Se1 O1 Cu1 122.50(11) . . ?
Se1 O2 Cu1 123.27(11) . 2_766 ?
C1 N1 C5 118.8(2) . . ?
C1 N1 Cu1 125.26(18) . . ?
C5 N1 Cu1 115.77(17) . . ?
C10 N2 C6 118.5(2) . . ?
C10 N2 Cu1 125.93(18) . . ?
C6 N2 Cu1 115.57(17) . . ?
N1 C1 C2 122.5(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C5 118.5(3) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 124.0(2) . . ?
N2 C6 C7 122.1(2) . . ?
N2 C6 C5 114.3(2) . . ?
C7 C6 C5 123.6(2) . . ?
C6 C7 C8 118.8(3) . . ?
C9 C8 C7 119.5(3) . . ?
C8 C9 C10 118.6(3) . . ?
N2 C10 C9 122.6(3) . . ?
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 O1 1.9229(19) . ?
Cu1 O2 1.9482(19) 2_766 ?
Cu1 N1 2.019(2) . ?
Cu1 N2 2.031(2) . ?
Cu1 O4 2.317(2) . ?
Se1 O3 1.6641(19) . ?
Se1 O1 1.6922(19) . ?
Se1 O2 1.711(2) . ?
O2 Cu1 1.9482(19) 2_766 ?
N1 C1 1.335(3) . ?
N1 C5 1.350(3) . ?
N2 C10 1.337(3) . ?
N2 C6 1.348(3) . ?
C1 C2 1.377(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.486(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.381(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1A O3 0.79(5) 1.92(5) 2.702(3) 169(5) .
O1S H1B O3 0.79(4) 2.04(4) 2.817(4) 168(4) 2_856
O2S H2A O2 0.87(4) 1.98(4) 2.845(3) 173(4) .
O2S H2B O1S 0.69(3) 2.23(4) 2.911(4) 173(4) 1_565
O4 H4A O1S 0.81(4) 1.96(4) 2.742(3) 162(4) 2_756
O4 H4B O2S 0.81(4) 1.97(4) 2.774(3) 172(3) 1_455
