#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217033.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_7217033
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, C5 H4 N1'
_chemical_formula_sum            'C13 H14 N3 O3 S'
_chemical_formula_weight         292.33
_chemical_melting_point          486
_chemical_name_common            sulfacetamide4,4'bipyridinecocrystal
_chemical_name_systematic        N-4-aminophenylsulfonylacetamide4,4'bipyridine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6469(9)
_cell_length_b                   10.4670(6)
_cell_length_c                   12.4421(9)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3138
_cell_measurement_theta_min      2.7524
_cell_volume                     1357.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      298(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4882
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1910
_reflns_number_total             2315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00103f2.cif
_cod_data_source_block           SACT-BPN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
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_cell_volume        1357.31(17)
_cod_database_code               7217033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.33084(5) 0.48881(5) 0.14558(5) 0.0438(2) Uani 1 1 d .
N2 N 0.37906(17) 0.58102(16) 0.26566(16) 0.0429(5) Uani 1 1 d .
H2 H 0.3300 0.5883 0.3004 0.052 Uiso 1 1 calc R
O3 O 0.56306(16) 0.64838(16) 0.26481(16) 0.0579(5) Uani 1 1 d .
O1 O 0.33231(16) 0.56100(16) 0.04910(14) 0.0574(5) Uani 1 1 d .
C2 C 0.5371(2) 0.3661(2) 0.14526(19) 0.0404(5) Uani 1 1 d .
H2A H 0.5378 0.4297 0.0934 0.048 Uiso 1 1 calc R
C6 C 0.4420(2) 0.2713(2) 0.26228(19) 0.0430(5) Uani 1 1 d .
H6 H 0.3786 0.2709 0.2883 0.052 Uiso 1 1 calc R
C11 C 0.94685(19) 0.49664(18) 0.51692(18) 0.0348(5) Uani 1 1 d .
C1 C 0.4435(2) 0.36678(19) 0.18549(18) 0.0380(5) Uani 1 1 d .
C4 C 0.6299(2) 0.1772(2) 0.26129(19) 0.0416(5) Uani 1 1 d .
N3 N 0.75048(18) 0.47801(18) 0.58924(18) 0.0473(5) Uani 1 1 d .
C9 C 0.8573(2) 0.3995(2) 0.47725(19) 0.0441(6) Uani 1 1 d .
H9 H 0.8606 0.3377 0.4250 0.053 Uiso 1 1 calc R
O2 O 0.21207(15) 0.43861(17) 0.13398(16) 0.0602(5) Uani 1 1 d .
C3 C 0.6282(2) 0.2722(2) 0.1817(2) 0.0427(5) Uani 1 1 d .
H3 H 0.6896 0.2715 0.1532 0.051 Uiso 1 1 calc R
C7 C 0.4932(2) 0.6467(2) 0.3132(2) 0.0420(5) Uani 1 1 d .
N1 N 0.7239(2) 0.0872(2) 0.3009(2) 0.0605(6) Uani 1 1 d .
H1A H 0.6958 0.0188 0.3197 0.073 Uiso 1 1 d R
H1B H 0.7446 0.0701 0.2440 0.073 Uiso 1 1 d R
C5 C 0.5338(2) 0.1776(2) 0.29974(19) 0.0437(5) Uani 1 1 d .
H5 H 0.5323 0.1138 0.3511 0.052 Uiso 1 1 calc R
C13 C 0.9313(2) 0.5864(2) 0.5906(2) 0.0524(6) Uani 1 1 d .
H13 H 0.9866 0.6560 0.6178 0.063 Uiso 1 1 calc R
C10 C 0.7630(2) 0.3941(2) 0.5152(2) 0.0501(6) Uani 1 1 d .
H10 H 0.7043 0.3273 0.4872 0.060 Uiso 1 1 calc R
C8 C 0.5212(2) 0.7158(3) 0.4273(2) 0.0603(7) Uani 1 1 d .
H8A H 0.4563 0.7792 0.4125 0.090 Uiso 1 1 calc R
H8B H 0.6035 0.7565 0.4567 0.090 Uiso 1 1 calc R
H8C H 0.5217 0.6560 0.4861 0.090 Uiso 1 1 calc R
C12 C 0.8340(3) 0.5728(2) 0.6238(3) 0.0574(7) Uani 1 1 d .
H12 H 0.8266 0.6347 0.6739 0.069 Uiso 1 1 calc R
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_3
O1 S1 O2 119.08(11) .
O1 S1 N2 108.96(10) .
O2 S1 N2 103.28(10) .
O1 S1 C1 109.82(10) .
O2 S1 C1 109.44(10) .
N2 S1 C1 105.22(9) .
C7 N2 S1 123.68(15) .
C7 N2 H2 118.2 .
S1 N2 H2 118.2 .
C3 C2 C1 120.1(2) .
C3 C2 H2A 119.9 .
C1 C2 H2A 119.9 .
C5 C6 C1 120.1(2) .
C5 C6 H6 119.9 .
C1 C6 H6 119.9 .
C13 C11 C9 115.9(2) .
C13 C11 C11 122.1(2) 3_766
C9 C11 C11 121.9(2) 3_766
C2 C1 C6 119.8(2) .
C2 C1 S1 121.02(17) .
C6 C1 S1 119.10(16) .
N1 C4 C3 120.3(2) .
N1 C4 C5 121.0(2) .
C3 C4 C5 118.6(2) .
C12 N3 C10 115.5(2) .
C10 C9 C11 119.9(2) .
C10 C9 H9 120.1 .
C11 C9 H9 120.1 .
C2 C3 C4 120.7(2) .
C2 C3 H3 119.6 .
C4 C3 H3 119.6 .
O3 C7 N2 122.0(2) .
O3 C7 C8 123.8(2) .
N2 C7 C8 114.2(2) .
C4 N1 H1A 109.4 .
C4 N1 H1B 108.7 .
H1A N1 H1B 109.3 .
C6 C5 C4 120.5(2) .
C6 C5 H5 119.7 .
C4 C5 H5 119.7 .
C12 C13 C11 119.9(2) .
C12 C13 H13 120.0 .
C11 C13 H13 120.0 .
N3 C10 C9 124.2(2) .
N3 C10 H10 117.9 .
C9 C10 H10 117.9 .
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 .
N3 C12 C13 124.5(2) .
N3 C12 H12 117.7 .
C13 C12 H12 117.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.4249(17) .
S1 O2 1.4255(17) .
S1 N2 1.6522(18) .
S1 C1 1.737(2) .
N2 C7 1.374(3) .
N2 H2 0.8600 .
O3 C7 1.209(3) .
C2 C3 1.367(3) .
C2 C1 1.387(3) .
C2 H2A 0.9300 .
C6 C5 1.370(3) .
C6 C1 1.388(3) .
C6 H6 0.9300 .
C11 C13 1.380(3) .
C11 C9 1.381(3) .
C11 C11 1.477(4) 3_766
C4 N1 1.359(3) .
C4 C3 1.396(3) .
C4 C5 1.400(3) .
N3 C12 1.321(3) .
N3 C10 1.327(3) .
C9 C10 1.377(3) .
C9 H9 0.9300 .
C3 H3 0.9300 .
C7 C8 1.494(3) .
N1 H1A 0.8611 .
N1 H1B 0.8613 .
C5 H5 0.9300 .
C13 C12 1.376(3) .
C13 H13 0.9300 .
C10 H10 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C12 H12 0.9300 .
