Crystal structure of N-(4-chlorophenyl)-2-(2,6-dichlorophenyl)acetamide, C14H10Cl3NO
Sun, Wei; Zuo, Li-Min; Zhao, Ting; Zhu, Zhi-Ling; Liu, Yong-Hua; Shan, Guang-Zhi; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 913–914; doi:10.1515/ncrs-2018-0096

data_8106344
_publ_section_title
;
 Crystal structure of N-(4-chlorophenyl)-2-(2,6-dichlorophenyl)acetamide,
 C14H10Cl3NO
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              913
_journal_page_last               914
_journal_paper_doi               10.1515/ncrs-2018-0096
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C14 H10 Cl3 N O'
_chemical_formula_sum            'C14 H10 Cl3 N O'
_chemical_formula_weight         314.58
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.7371(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7865(2)
_cell_length_b                   13.0725(2)
_cell_length_c                   15.9606(2)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5950
_cell_measurement_theta_min      3.8990
_cell_volume                     2826.12(7)
_computing_cell_refinement
'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017) [6]'
_computing_data_collection
'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017) [6]'
_computing_data_reduction
'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017) [6]'
_computing_molecular_graphics    'Bruker SHELXTL [7]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [5]'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4674
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -24.00 104.00   1.00    9.79    --   42.20   0.00 -30.00  128
  2  \w     35.00  94.00   1.00    9.79    --   42.20-125.00 -30.00   59
  3  \w    131.00 166.00   1.00   39.17    --   92.50  30.00   0.00   35
  4  \w     74.00 109.00   1.00   39.17    --   92.50 125.00  90.00   35
  5  \w    131.00 165.00   1.00   39.17    --   92.50 125.00  90.00   34
  6  \w     17.00  60.00   1.00   39.17    --   92.50 -93.00-107.27   43
  7  \w     47.00  96.00   1.00   39.17    --   92.50 -77.00 120.00   49
  8  \w     81.00 120.00   1.00   39.17    --   92.50 -30.00  60.00   39
  9  \w    100.00 125.00   1.00   39.17    --   92.50 -77.00 120.00   25
 10  \w     11.00  61.00   1.00   39.17    --   92.50 -86.00-174.71   50
 11  \w     74.00 127.00   1.00   39.17    --   92.50 125.00 150.00   53
 12  \w     95.00 130.00   1.00   39.17    --   92.50 -93.00-107.27   35
 13  \w     10.00  73.00   1.00   39.17    --   92.50 -87.00  71.92   63
 14  \w     17.00  69.00   1.00   39.17    --   92.50 -30.00  60.00   52
 15  \w     14.00  75.00   1.00   39.17    --   92.50 -95.00  60.00   61
 16  \w     41.00 129.00   1.00   39.17    --   92.50 -92.00-162.10   88
 17  \w     81.00 121.00   1.00   39.17    --   92.50  61.00   0.00   40
 18  \w     27.00  53.00   1.00   39.17    --   92.50-125.00  90.00   26
 19  \w     75.00 109.00   1.00   39.17    --   92.50  45.00 -60.00   34
 20  \w     83.00 115.00   1.00   39.17    --   92.50 -71.00-142.06   32
 21  \w     81.00 106.00   1.00   39.17    --   92.50 -84.00 -24.94   25
 22  \w     76.00 103.00   1.00   39.17    --   92.50 -93.00-126.43   27
 23  \w     11.00  36.00   1.00   39.17    --   92.50 -13.00  75.39   25
 24  \w     70.00  96.00   1.00   39.17    --   92.50 -13.00  75.39   26
 25  \w     64.00 119.00   1.00   39.17    --   92.50  30.00   0.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254776000
_diffrn_orient_matrix_UB_12      0.0702929000
_diffrn_orient_matrix_UB_13      -0.0703087000
_diffrn_orient_matrix_UB_21      0.0364647000
_diffrn_orient_matrix_UB_22      -0.0933887000
_diffrn_orient_matrix_UB_23      -0.0443134000
_diffrn_orient_matrix_UB_31      -0.1046264000
_diffrn_orient_matrix_UB_32      -0.0153089000
_diffrn_orient_matrix_UB_33      -0.0523810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21143
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.788
_diffrn_reflns_theta_min         3.895
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0946P)^2^+2.6048P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1980
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3840
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0096_suppl.cif
_cod_data_source_block           sl-f
_cod_original_cell_volume        2826.11(7)
_cod_database_code               8106344
_shelx_estimated_absorpt_t_max   0.687
_shelx_estimated_absorpt_t_min   0.325