2-Methyl-<i>N</i>-(pyrazin-2-yl)propanamide‒1,2,4,5-tetrafluoro-3,6-diiodobenzene (2/1)
Dziuk, Błażej; Ośmiałowski, Borys; Zarychta, Bartosz; Ejsmont, Krzysztof; IUCrData 1 (2016) x161466–; doi:10.1107/S2414314616014668

data_1544216
_publ_section_title
;
 2-Methyl-<i>N</i>-(pyrazin-2-yl)propanamide--1,2,4,5-tetrafluoro-3,6-diiodobenzene
 (2/1)
;
_journal_coeditor_code           BT4027
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161466
_journal_paper_doi               10.1107/S2414314616014668
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H11 N3 O , 0.5 C6 F4 I2'
_chemical_formula_moiety         'C8 H11 N3 O, 0.5(C6 F4 I2)'
_chemical_formula_sum            'C11 H11 F2 I N3 O'
_chemical_formula_weight         366.13
_chemical_name_systematic
'2-Methyl-<i>N</i>-(pyrazin-2-yl)propanamide--1,2,4,5-tetrafluoro-3,6-diiodobenzene (2/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6503(2)
_cell_length_b                   10.6112(2)
_cell_length_c                   11.2086(2)
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.132
_cell_volume                     1254.82(4)
_computing_cell_refinement
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.132
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+1.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                2073
_reflns_number_total             2209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4027sup1.cif
_cod_data_source_block           I
_cod_database_code               1544216
_shelx_hkl_checksum              72718
_shelx_res_checksum              20760
_shelxl_version_number           .2013
_cod_database_fobs_code 1544216