3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-<i>N</i>-(3-pyridyl)cyclopropanecarboxamide acetone hemisolvate
Liu, Dong-Qing; Feng, Ya-Qing; Liu, Da-Wei; Zhang, Sha-Sha; Acta Crystallographica Section E 62 (2006) o1747–o1748; doi:10.1107/S1600536806012062

data_2208922
_publ_section_title
;3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-<i>N</i>-(3-pyridyl)cyclopropanecarboxamide
 acetone hemisolvate
;
_journal_coeditor_code           JH2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1747
_journal_page_last               o1748
_journal_paper_doi               10.1107/S1600536806012062
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H14 Cl F3 N2 O, 0.5C3 H6 O'
_chemical_formula_moiety         'C14 H14 Cl F3 N2 O, 0.5C3 H6 O'
_chemical_formula_sum            'C15.5 H17 Cl F3 N2 O1.5'
_chemical_formula_weight         347.76
_chemical_melting_point          .15E-150
_chemical_name_systematic
;
3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-
N-(3-pyridyl)cyclopropanecarboxamide acetone hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.761(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.274(5)
_cell_length_b                   12.330(2)
_cell_length_c                   11.4763(18)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.57
_cell_volume                     3434.5(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8546
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.4942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                1477
_reflns_number_total             3025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3434.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C15.50 H17 Cl F3 N2 O1.50'
_cod_database_code               2208922