Crystal packing analysis of <i>in situ</i> cryocrystallized 2,2,2-trifluoroacetophenone
Dey, Dhananjay; Sirohiwal, Abhishek; Chopra, Deepak; Acta Crystallographica Section E 74 (2018) 607–612; doi:10.1107/S2056989017016590

data_2242460
_publ_section_title
;
 Crystal packing analysis of <i>in situ</i> cryocrystallized
 2,2,2-trifluoroacetophenone
;
_journal_coeditor_code           XI2002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              607
_journal_page_last               612
_journal_paper_doi               10.1107/S2056989017016590
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H5 F3 O'
_chemical_formula_moiety         'C8 H5 F3 O'
_chemical_formula_sum            'C8 H5 F3 O'
_chemical_formula_weight         174.12
_chemical_name_systematic        2,2,2-Trifluoroacetophenone
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8129(3)
_cell_length_b                   12.6034(2)
_cell_length_c                   8.3595(2)
_cell_measurement_reflns_used    5549
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.19
_cell_volume                     1455.27(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.708
_diffrn_measured_fraction_theta_max 0.678
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.667
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.8314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                944
_reflns_number_total             1045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2002sup1.cif
_cod_data_source_block           I
_cod_database_code               2242460
_cod_database_fobs_code          2242460
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              13128
_shelx_res_checksum              95691