The crystal structure of 2-phenyl-4,6-bis(prop-2-yn-1-yloxy)-1,3,5-triazine, C15H11N3O2
Li, Jin; Chen, Yan; Wu, Ziqing; Liu, Yali; Yin, Dachuan; Zuo, Zhenyu; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 433–435; doi:10.1515/ncrs-2019-0733

data_8105132
_publ_section_title
;
 The crystal structure of
 2-phenyl-4,6-bis(prop-2-yn-1-yloxy)-1,3,5-triazine, C15H11N3O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               435
_journal_paper_doi               10.1515/ncrs-2019-0733
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C15 H11 N3 O2'
_chemical_formula_sum            'C15 H11 N3 O2'
_chemical_formula_weight         265.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                104.578(5)
_cell_angle_beta                 111.882(6)
_cell_angle_gamma                106.589(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4680(5)
_cell_length_b                   9.7578(5)
_cell_length_c                   10.2101(6)
_cell_measurement_reflns_used    1554
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      75.6310
_cell_measurement_theta_min      5.1030
_cell_volume                     686.77(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      250.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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    -49.00  -8.00   1.00    2.00    --  -40.08 125.00  30.00   41
  2  \w   -105.00 -16.00   1.00    2.00    --  -40.08 -38.00 120.00   89
  3  \w    -49.00  -7.00   1.00    2.00    --  -40.08 125.00 -30.00   42
  4  \w    -65.00  30.00   1.00    2.00    --  -40.08  38.00 -60.00   95
  5  \w    -76.00 -51.00   1.00    2.00    --  -40.08 125.00 -30.00   25
  6  \w     86.00 111.00   1.00    2.00    --   40.08  57.00   0.00   25
  7  \w     12.00  68.00   1.00    2.00    --   40.08  57.00   0.00   56
  8  \w     52.00  96.00   1.00    2.00    --   40.08-125.00-150.00   44
  9  \w    124.00 178.00   1.00    3.00    --  112.00  45.00-150.00   54
 10  \w    139.00 178.00   1.00    3.00    --  112.00  45.00 120.00   39
 11  \w     53.00 138.00   1.00    3.00    --  112.00 -30.00 150.00   85
 12  \w     54.00  89.00   1.00    3.00    --  112.00 -77.00-120.00   35
 13  \w     74.00 100.00   1.00    3.00    --  112.00 178.00 -90.00   26
 14  \w     77.00 104.00   1.00    3.00    --  112.00-111.00 150.00   27
 15  \w    121.00 147.00   1.00    3.00    --  112.00  45.00 150.00   26
 16  \w     87.00 122.00   1.00    3.00    --  112.00  45.00 120.00   35
 17  \w     84.00 112.00   1.00    3.00    --  112.00  61.00-180.00   28
 18  \w    116.00 144.00   1.00    3.00    --  112.00 111.00-150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1663908000
_diffrn_orient_matrix_UB_12      0.0332241000
_diffrn_orient_matrix_UB_13      -0.0341798000
_diffrn_orient_matrix_UB_21      -0.1373356000
_diffrn_orient_matrix_UB_22      -0.0969669000
_diffrn_orient_matrix_UB_23      -0.1733283000
_diffrn_orient_matrix_UB_31      -0.0161866000
_diffrn_orient_matrix_UB_32      0.1479657000
_diffrn_orient_matrix_UB_33      -0.0189300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.487
_diffrn_reflns_theta_min         5.100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0648P)^2^+0.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2328
_reflns_number_total             2857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0733_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        686.77(8)
_cod_database_code               8105132
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.881
_reflns_odcompleteness_completeness 69.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
2.c :
 C12(H12), C15(H15)
;