#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217034.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_7217034
loop_
_publ_author_name
'Rajesh Goud, N.'
'Khan, Ronaq Ali'
'Nangia, Ashwini'
_publ_section_title
;
 Modulating the solubility of sulfacetamide by means of cocrystals
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5859
_journal_paper_doi               10.1039/c4ce00103f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 N2 O3 S, C8 H10 N4 O2'
_chemical_formula_sum            'C16 H20 N6 O5 S'
_chemical_formula_weight         408.44
_chemical_melting_point          454
_chemical_name_common            SulfacetamideCaffeinecocrystal
_chemical_name_systematic
N-4-aminophenylsulfonylacetamide3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1821(6)
_cell_length_b                   30.430(3)
_cell_length_c                   8.8188(7)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.51
_cell_volume                     1836.3(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18761
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0436
_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)+(0.0535P)²+1.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3358
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00103f2.cif
_cod_data_source_block           SACT-CAF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7217034
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_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 0.37238(7) 0.682860(16) -0.12590(5) 0.01911(15) Uani 1 1 d .
O1 O 0.4326(2) 0.65081(5) -0.22159(16) 0.0258(3) Uani 1 1 d .
O2 O 0.4685(2) 0.72444(5) -0.09759(17) 0.0256(3) Uani 1 1 d .
O3 O 0.0776(2) 0.74250(5) -0.06013(17) 0.0274(3) Uani 1 1 d .
C2 C 0.4072(3) 0.68455(6) 0.1898(2) 0.0191(4) Uani 1 1 d .
H2 H 0.4197 0.7155 0.1838 0.023 Uiso 1 1 calc R
C4 C 0.3911(3) 0.61933(6) 0.3421(2) 0.0194(4) Uani 1 1 d .
N1 N 0.1387(2) 0.69021(6) -0.2222(2) 0.0210(4) Uani 1 1 d .
N2 N 0.4009(3) 0.59946(7) 0.4825(2) 0.0255(4) Uani 1 1 d .
C6 C 0.3608(3) 0.61333(6) 0.0623(2) 0.0207(4) Uani 1 1 d .
H6 H 0.3448 0.5958 -0.0301 0.025 Uiso 1 1 calc R
C5 C 0.3628(3) 0.59393(6) 0.2039(2) 0.0212(4) Uani 1 1 d .
H5 H 0.3448 0.5631 0.2081 0.025 Uiso 1 1 calc R
C1 C 0.3826(3) 0.65879(6) 0.0550(2) 0.0182(4) Uani 1 1 d .
C8 C -0.1836(3) 0.72225(7) -0.2924(3) 0.0277(5) Uani 1 1 d .
H8A H -0.2664 0.7398 -0.2453 0.041 Uiso 1 1 calc R
H8B H -0.2367 0.6924 -0.3135 0.041 Uiso 1 1 calc R
H8C H -0.1807 0.7358 -0.3924 0.041 Uiso 1 1 calc R
C7 C 0.0201(3) 0.72025(6) -0.1790(2) 0.0211(4) Uani 1 1 d .
C3 C 0.4135(3) 0.66508(6) 0.3321(2) 0.0204(4) Uani 1 1 d .
H3 H 0.4332 0.6827 0.4246 0.024 Uiso 1 1 calc R
O5 O 0.2574(2) 0.50840(5) 0.43987(18) 0.0303(4) Uani 1 1 d .
N4 N 0.1395(2) 0.43948(6) 0.4441(2) 0.0229(4) Uani 1 1 d .
O4 O 0.2522(2) 0.45493(5) 0.92528(18) 0.0327(4) Uani 1 1 d .
N3 N 0.2541(2) 0.48129(5) 0.6801(2) 0.0227(4) Uani 1 1 d .
C12 C 0.1415(3) 0.40984(7) 0.6962(2) 0.0228(4) Uani 1 1 d .
N6 N 0.1009(2) 0.36981(6) 0.7517(2) 0.0245(4) Uani 1 1 d .
C10 C 0.2193(3) 0.47812(7) 0.5160(2) 0.0231(4) Uani 1 1 d .
N5 N 0.0445(3) 0.36461(6) 0.4863(2) 0.0286(4) Uani 1 1 d .
C11 C 0.1078(3) 0.40533(6) 0.5363(3) 0.0229(4) Uani 1 1 d .
C9 C 0.2171(3) 0.44879(7) 0.7812(3) 0.0240(4) Uani 1 1 d .
C16 C 0.1190(3) 0.43261(8) 0.2760(3) 0.0322(5) Uani 1 1 d .
H16A H 0.0934 0.4608 0.2198 0.048 Uiso 1 1 calc R
H16B H 0.0100 0.4125 0.2297 0.048 Uiso 1 1 calc R
H16C H 0.2399 0.4199 0.2655 0.048 Uiso 1 1 calc R
C13 C 0.0421(3) 0.34364(7) 0.6216(3) 0.0292(5) Uani 1 1 d .
H13 H 0.0034 0.3139 0.6246 0.035 Uiso 1 1 calc R
C15 C 0.3540(3) 0.52151(7) 0.7540(3) 0.0314(5) Uani 1 1 d .
H15A H 0.4803 0.5238 0.7336 0.047 Uiso 1 1 calc R
H15B H 0.3749 0.5205 0.8691 0.047 Uiso 1 1 calc R
H15C H 0.2734 0.5471 0.7088 0.047 Uiso 1 1 calc R
C14 C 0.1132(3) 0.35652(8) 0.9134(3) 0.0329(5) Uani 1 1 d .
H14A H 0.0011 0.3684 0.9414 0.049 Uiso 1 1 calc R
H14B H 0.2345 0.3679 0.9877 0.049 Uiso 1 1 calc R
H14C H 0.1123 0.3244 0.9198 0.049 Uiso 1 1 calc R
H2A H 0.399(3) 0.6147(8) 0.558(3) 0.020(6) Uiso 1 1 d .
H1 H 0.097(3) 0.6750(8) -0.287(3) 0.019(6) Uiso 1 1 d .
H2B H 0.366(4) 0.5716(9) 0.482(3) 0.031(6) 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'
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
O2 S1 O1 119.20(9)
O2 S1 N1 109.41(9)
O1 S1 N1 103.30(9)
O2 S1 C1 109.28(9)
O1 S1 C1 108.45(9)
N1 S1 C1 106.41(9)
C3 C2 C1 119.85(18)
C3 C2 H2 120.1
C1 C2 H2 120.1
N2 C4 C5 119.93(18)
N2 C4 C3 121.40(18)
C5 C4 C3 118.65(18)
C7 N1 S1 124.35(15)
C7 N1 H1 119.7(18)
S1 N1 H1 115.7(18)
C4 N2 H2A 118.9(17)
C4 N2 H2B 119.2(16)
H2A N2 H2B 118(2)
C5 C6 C1 119.71(18)
C5 C6 H6 120.1
C1 C6 H6 120.1
C6 C5 C4 120.65(18)
C6 C5 H5 119.7
C4 C5 H5 119.7
C2 C1 C6 120.45(18)
C2 C1 S1 120.45(15)
C6 C1 S1 119.08(14)
C7 C8 H8A 109.5
C7 C8 H8B 109.5
H8A C8 H8B 109.5
C7 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
O3 C7 N1 122.21(18)
O3 C7 C8 124.15(18)
N1 C7 C8 113.64(17)
C2 C3 C4 120.65(18)
C2 C3 H3 119.7
C4 C3 H3 119.7
C10 N4 C11 119.48(17)
C10 N4 C16 119.34(18)
C11 N4 C16 120.44(18)
C10 N3 C9 126.76(17)
C10 N3 C15 115.36(17)
C9 N3 C15 117.68(17)
C11 C12 N6 106.77(18)
C11 C12 C9 123.33(19)
N6 C12 C9 129.8(2)
C13 N6 C12 105.30(17)
C13 N6 C14 125.17(19)
C12 N6 C14 129.52(19)
O5 C10 N4 121.58(19)
O5 C10 N3 121.30(19)
N4 C10 N3 117.12(18)
C11 N5 C13 103.74(18)
N5 C11 C12 111.55(19)
N5 C11 N4 126.82(19)
C12 C11 N4 121.62(18)
O4 C9 N3 121.79(19)
O4 C9 C12 126.6(2)
N3 C9 C12 111.55(18)
N4 C16 H16A 109.5
N4 C16 H16B 109.5
H16A C16 H16B 109.5
N4 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
N6 C13 N5 112.62(19)
N6 C13 H13 123.7
N5 C13 H13 123.7
N3 C15 H15A 109.5
N3 C15 H15B 109.5
H15A C15 H15B 109.5
N3 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
N6 C14 H14A 109.5
N6 C14 H14B 109.5
H14A C14 H14B 109.5
N6 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.4266(15)
S1 O1 1.4396(15)
S1 N1 1.6501(17)
S1 C1 1.7369(19)
O3 C7 1.210(2)
C2 C3 1.376(3)
C2 C1 1.390(3)
C2 H2 0.9500
C4 N2 1.360(3)
C4 C5 1.405(3)
C4 C3 1.407(3)
N1 C7 1.380(3)
N1 H1 0.73(2)
N2 H2A 0.82(3)
N2 H2B 0.88(3)
C6 C5 1.377(3)
C6 C1 1.396(3)
C6 H6 0.9500
C5 H5 0.9500
C8 C7 1.502(3)
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C3 H3 0.9500
O5 C10 1.219(3)
N4 C10 1.376(3)
N4 C11 1.380(3)
N4 C16 1.460(3)
O4 C9 1.232(3)
N3 C10 1.394(3)
N3 C9 1.410(3)
N3 C15 1.467(3)
C12 C11 1.364(3)
C12 N6 1.377(3)
C12 C9 1.419(3)
N6 C13 1.355(3)
N6 C14 1.459(3)
N5 C11 1.347(3)
N5 C13 1.358(3)
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C13 H13 0.9500
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
C14 H14A 0.9800
C14 H14B 0.9800
C14 H14C 0.9800
