#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:31:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500248.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_4500248
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Structural Study on Solvates of Dopamine-Based Cyclic Imide Derivatives
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              768
_journal_paper_doi               10.1021/cg101316u
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H32 N2 O10 S2'
_chemical_formula_weight         644.72
_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                104.394(3)
_cell_angle_beta                 101.121(3)
_cell_angle_gamma                106.048(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4527(5)
_cell_length_b                   9.4740(4)
_cell_length_c                   9.7186(4)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.36
_cell_volume                     777.52(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            9245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0809
_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)+(0.1237P)²+0.8352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                1970
_reflns_number_total             2691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101316u_si_003.cif
_cod_data_source_block           pydpd
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        777.52(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500248
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
S1 S 0.0191(2) 0.47111(18) 0.25335(19) 0.1196(7) Uani 1 1 d .
C9 C 0.2196(4) 0.0315(5) 0.7042(4) 0.0656(10) Uani 1 1 d .
H9 H 0.1879 -0.0684 0.6381 0.079 Uiso 1 1 calc R
C2 C 0.4056(4) -0.0415(5) 0.0830(4) 0.0661(11) Uani 1 1 d .
C10 C 0.1657(4) 0.0568(4) 0.8265(4) 0.0617(10) Uani 1 1 d .
C13 C 0.3658(5) 0.2996(5) 0.7776(5) 0.0768(12) Uani 1 1 d .
H13 H 0.4342 0.3822 0.7626 0.092 Uiso 1 1 calc R
C11 C 0.2124(5) 0.2046(5) 0.9248(4) 0.0669(10) Uani 1 1 d .
C8 C 0.3210(4) 0.1531(5) 0.6774(4) 0.0658(10) Uani 1 1 d .
C3 C 0.4929(5) 0.1130(5) 0.1144(4) 0.0671(11) Uani 1 1 d .
C1 C 0.4091(5) -0.1586(5) -0.0308(4) 0.0697(11) Uani 1 1 d .
H1 H 0.3501 -0.2616 -0.0510 0.084 Uiso 1 1 calc R
C12 C 0.3110(5) 0.3257(5) 0.8995(5) 0.0789(12) Uani 1 1 d .
H12 H 0.3409 0.4257 0.9649 0.095 Uiso 1 1 calc R
C5 C 0.3150(5) -0.0484(5) 0.1922(5) 0.0750(12) Uani 1 1 d .
C4 C 0.4616(6) 0.2088(6) 0.2447(5) 0.0769(12) Uani 1 1 d .
C7 C 0.3814(5) 0.1213(6) 0.5442(5) 0.0790(12) Uani 1 1 d .
H7A H 0.3799 0.0150 0.5177 0.095 Uiso 1 1 calc R
H7B H 0.4875 0.1885 0.5714 0.095 Uiso 1 1 calc R
C6 C 0.2927(6) 0.1452(6) 0.4101(5) 0.0883(14) Uani 1 1 d .
H6A H 0.1854 0.0823 0.3846 0.106 Uiso 1 1 calc R
H6B H 0.2997 0.2530 0.4330 0.106 Uiso 1 1 calc R
O3 O 0.0706(4) -0.0584(3) 0.8610(3) 0.0796(9) Uani 1 1 d .
H3 H 0.0669 -0.1429 0.8094 0.119 Uiso 1 1 calc R
O2 O 0.2264(4) -0.1602(4) 0.2042(4) 0.0980(11) Uani 1 1 d .
O4 O 0.1635(4) 0.2318(4) 1.0500(4) 0.0896(10) Uani 1 1 d .
H4 H 0.0931 0.1548 1.0438 0.134 Uiso 1 1 calc R
O1 O 0.5162(5) 0.3461(4) 0.3072(4) 0.1014(12) Uani 1 1 d .
O5 O -0.0459(5) 0.3319(4) 0.2967(4) 0.0949(12) Uani 0.86 1 d P
N1 N 0.3532(4) 0.1029(5) 0.2834(4) 0.0809(11) Uani 1 1 d .
C15 C -0.0312(10) 0.6103(10) 0.3432(9) 0.151(3) Uani 1 1 d .
H15A H 0.0249 0.6463 0.4459 0.227 Uiso 1 1 calc R
H15B H -0.1391 0.5722 0.3332 0.227 Uiso 1 1 calc R
H15C H -0.0090 0.6943 0.3032 0.227 Uiso 1 1 calc R
C14 C 0.2115(8) 0.5454(8) 0.3426(10) 0.151(3) Uani 1 1 d .
H14A H 0.2265 0.5850 0.4473 0.226 Uiso 1 1 calc R
H14B H 0.2604 0.6278 0.3084 0.226 Uiso 1 1 calc R
H14C H 0.2555 0.4652 0.3222 0.226 Uiso 1 1 calc R
O5' O -0.007(2) 0.4862(17) 0.1099(17) 0.057(4) Uani 0.14 1 d P
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'
S S 0.1246 0.1234 '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
O5' S1 O5 128.2(6) . .
O5' S1 C15 101.6(8) . .
O5 S1 C15 107.7(3) . .
O5' S1 C14 110.1(8) . .
O5 S1 C14 106.6(3) . .
C15 S1 C14 98.5(5) . .
C10 C9 C8 121.1(4) . .
C1 C2 C3 122.9(4) . .
C1 C2 C5 129.8(4) . .
C3 C2 C5 107.4(4) . .
O3 C10 C9 123.7(4) . .
O3 C10 C11 116.6(3) . .
C9 C10 C11 119.7(3) . .
C12 C13 C8 121.1(4) . .
C12 C11 O4 119.4(4) . .
C12 C11 C10 119.9(4) . .
O4 C11 C10 120.6(3) . .
C13 C8 C9 118.0(4) . .
C13 C8 C7 122.0(4) . .
C9 C8 C7 120.0(4) . .
C2 C3 C1 121.5(4) . 2_655
C2 C3 C4 108.8(3) . .
C1 C3 C4 129.7(4) 2_655 .
C2 C1 C3 115.7(4) . 2_655
C11 C12 C13 120.2(4) . .
O2 C5 N1 124.8(4) . .
O2 C5 C2 128.6(5) . .
N1 C5 C2 106.6(3) . .
O1 C4 N1 125.7(4) . .
O1 C4 C3 129.2(4) . .
N1 C4 C3 105.1(4) . .
C8 C7 C6 114.4(4) . .
N1 C6 C7 110.8(4) . .
C5 N1 C4 112.1(4) . .
C5 N1 C6 123.6(4) . .
C4 N1 C6 124.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5' 1.418(14) .
S1 O5 1.490(4) .
S1 C15 1.631(9) .
S1 C14 1.714(7) .
C9 C10 1.374(5) .
C9 C8 1.396(5) .
C2 C1 1.371(6) .
C2 C3 1.389(5) .
C2 C5 1.490(6) .
C10 O3 1.367(4) .
C10 C11 1.378(6) .
C13 C12 1.377(6) .
C13 C8 1.378(6) .
C11 C12 1.372(6) .
C11 O4 1.374(5) .
C8 C7 1.510(6) .
C3 C1 1.395(5) 2_655
C3 C4 1.495(6) .
C1 C3 1.395(5) 2_655
C5 O2 1.202(5) .
C5 N1 1.389(6) .
C4 O1 1.201(5) .
C4 N1 1.401(5) .
C7 C6 1.512(6) .
C6 N1 1.469(6) .
