#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334334.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_4334334
loop_
_publ_author_name
'Yan-Yan Yin'
'Yan-Li Zhao'
'Jian-Gong Ma'
'Xiao-Chang Cao'
'Peng Cheng'
_publ_section_title
;
 Synthesis and Chirality Control of Bulk Crystals and Nanocrystals: From a
 Right-Handed Nonpolar Chain to a Left-Handed Polar Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3738
_journal_page_last               3743
_journal_paper_doi               10.1021/ic302711b
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C5 H11 Cu N O7 S'
_chemical_formula_weight         292.75
_chemical_name_systematic
; 
 ? 
;
_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                 102.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1721(10)
_cell_length_b                   9.773(2)
_cell_length_c                   9.867(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.97
_cell_volume                     487.70(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1811
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.6379
_exptl_absorpt_correction_T_min  0.4382
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       prism
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.261
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0980
_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)+(0.1568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                1155
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302711b_si_001_2.cif
_cod_data_source_block           b
_cod_original_cell_volume        487.73(17)
_cod_database_code               4334334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O4 O 0.3362(18) 1.1617(11) 0.0328(12) 0.029(3) Uani 1 1 d .
Cu1 Cu 0.4812(3) 0.74690(18) 0.10079(17) 0.0235(6) Uani 1 1 d D
O2 O 0.7987(16) 0.7378(17) 0.2473(10) 0.027(2) Uani 1 1 d .
N1 N 0.330(3) 0.8530(13) 0.2414(13) 0.025(3) Uani 1 1 d .
H1 H 0.1827 0.8080 0.2541 0.030 Uiso 1 1 calc R
O5 O 0.1462(19) 0.7676(15) -0.0411(10) 0.030(3) Uani 1 1 d D
O3 O 0.571(2) 0.9684(11) 0.0526(12) 0.028(3) Uani 1 1 d .
C3 C 0.247(3) 0.9921(16) 0.1890(17) 0.021(4) Uani 1 1 d .
H3 H 0.0600 0.9880 0.1428 0.026 Uiso 1 1 calc R
O1 O 0.973(2) 0.7994(13) 0.4610(12) 0.038(3) Uani 1 1 d .
C4 C 0.405(3) 1.0447(17) 0.0831(16) 0.023(3) Uani 1 1 d .
C5 C 0.272(3) 1.0870(17) 0.3134(17) 0.028(4) Uani 1 1 d .
H5D H 0.1246 1.0754 0.3590 0.034 Uiso 1 1 calc R
H5C H 0.2809 1.1820 0.2862 0.034 Uiso 1 1 calc R
S1 S 0.5828(10) 1.0320(5) 0.4254(5) 0.0417(12) Uani 1 1 d .
O6 O 0.322(3) 0.5359(16) 0.1996(15) 0.051(4) Uani 1 1 d D
O7 O 0.140(3) 0.9038(15) 0.7227(13) 0.057(4) Uani 1 1 d D
C1 C 0.516(3) 0.8548(17) 0.3729(18) 0.029(4) Uani 1 1 d .
H1A H 0.4432 0.8057 0.4429 0.035 Uiso 1 1 calc R
C2 C 0.789(3) 0.7905(16) 0.3603(15) 0.023(4) Uani 1 1 d .
H7A H 0.09(3) 0.873(13) 0.641(6) 0.034 Uiso 1 1 d D
H7B H 0.19(4) 0.986(6) 0.718(14) 0.034 Uiso 1 1 d D
H5A H 0.142(10) 0.789(16) -0.125(5) 0.034 Uiso 1 1 d D
H5B H -0.001(10) 0.788(17) -0.021(5) 0.034 Uiso 1 1 d D
H6B H 0.34(3) 0.527(14) 0.287(2) 0.034 Uiso 1 1 d D
H6A H 0.18(2) 0.500(16) 0.161(9) 0.034 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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'
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
C4 O4 Cu1 120.7(10) . 2_655
O2 Cu1 O4 91.7(4) . 2_645
O2 Cu1 O5 175.6(6) . .
O4 Cu1 O5 92.3(5) 2_645 .
O2 Cu1 N1 84.4(5) . .
O4 Cu1 N1 172.7(5) 2_645 .
O5 Cu1 N1 91.5(5) . .
O2 Cu1 O3 91.2(5) . .
O4 Cu1 O3 96.6(4) 2_645 .
O5 Cu1 O3 86.7(5) . .
N1 Cu1 O3 77.4(5) . .
O2 Cu1 O6 88.2(6) . .
O4 Cu1 O6 99.0(5) 2_645 .
O5 Cu1 O6 92.8(5) . .
N1 Cu1 O6 87.0(5) . .
O3 Cu1 O6 164.4(5) . .
C2 O2 Cu1 117.4(10) . .
C1 N1 C3 113.0(13) . .
C1 N1 Cu1 110.0(10) . .
C3 N1 Cu1 110.9(10) . .
C4 O3 Cu1 109.9(10) . .
N1 C3 C5 107.9(13) . .
N1 C3 C4 112.7(13) . .
C5 C3 C4 112.1(13) . .
O3 C4 O4 127.4(16) . .
O3 C4 C3 117.6(14) . .
O4 C4 C3 114.9(13) . .
C3 C5 S1 102.9(10) . .
C1 S1 C5 91.0(7) . .
N1 C1 C2 111.4(14) . .
N1 C1 S1 108.6(10) . .
C2 C1 S1 106.5(11) . .
O1 C2 O2 125.9(15) . .
O1 C2 C1 117.6(15) . .
O2 C2 C1 116.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C4 1.27(2) .
O4 Cu1 1.960(11) 2_655
Cu1 O2 1.949(9) .
Cu1 O4 1.960(11) 2_645
Cu1 O5 1.997(10) .
Cu1 N1 2.017(13) .
Cu1 O3 2.286(11) .
Cu1 O6 2.494(15) .
O2 C2 1.239(18) .
N1 C1 1.45(2) .
N1 C3 1.49(2) .
O3 C4 1.224(19) .
C3 C5 1.52(2) .
C3 C4 1.54(2) .
O1 C2 1.227(18) .
C5 S1 1.831(17) .
S1 C1 1.819(18) .
C1 C2 1.57(2) .
