The crystal structure of (E)-4-chloro-2-(((5-methylpyridin-2-yl)imino)methyl)phenol, C13H11ClN2O
Pu, Xiaohua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 253–254; doi:10.1515/ncrs-2017-0254

data_8106115
_publ_section_title
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 The crystal structure of
 (E)-4-chloro-2-(((5-methylpyridin-2-yl)imino)methyl)phenol, C13H11ClN2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              253
_journal_page_last               254
_journal_paper_doi               10.1515/ncrs-2017-0254
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C13 H11 Cl N2 O'
_chemical_formula_weight         246.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.714(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.997(5)
_cell_length_b                   4.6734(15)
_cell_length_c                   18.019(7)
_cell_measurement_reflns_used    8971
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.98
_cell_volume                     1149.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008 [11])'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008 [11])'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008 [11])'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997 [13])'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997 [13])'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997 [13])'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990 [12])'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8971
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8383
_exptl_absorpt_correction_type   Sem-empirical
_exptl_absorpt_process_details   'Sem-empirical from equivalents'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.5299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2484
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0254_suppl.cif
_cod_data_source_block           y3010
_cod_original_cell_volume        1149.7(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8106115
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
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