Molecular co-crystals of 2-aminothiazole derivatives
Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.; Acta Crystallographica Section B 55 (1999) 758–766; doi:10.1107/S0108768199003146

data_2105580
_publ_section_title
;
 Molecular co-crystals of 2-aminothiazole derivatives
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              758
_journal_page_last               766
_journal_paper_doi               10.1107/S0108768199003146
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C3 H7 N2 S +, C6 H6 N O2 -'
_chemical_formula_sum            'C9 H13 N3 O2 S'
_chemical_formula_weight         227.28
_chemical_name_systematic
;
 2-amino-2-thiazolinium N-methylpyrrole-2-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9723(8)
_cell_length_b                   12.5938(10)
_cell_length_c                   15.063(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2271.2(4)
_computing_cell_refinement       'MolEN (Fair,1990)'
_computing_data_collection       'MolEN (Fair,1990)'
_computing_data_reduction        'Xtal3.2 (Hall et al., 1992)'
_computing_molecular_graphics    'PLUTON-94 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97(Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q--\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0213
_diffrn_reflns_av_sigmaI/netI    .0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2025
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .18
_refine_diff_density_max         .164
_refine_diff_density_min         -.162
_refine_ls_extinction_coef       .0030(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .997
_refine_ls_R_factor_all          .0854
_refine_ls_R_factor_gt           .0366
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.5620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1172
_reflns_number_gt                1182
_reflns_number_total             1995
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ha0177.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.5620P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.5620P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2271.1(4)
_cod_database_code               2105580