A temperature-dependent phase transformation of (<i>E</i>)-2-[(4-chlorophenyl)imino]acenaphthylen-1-one
Bao, Lipiao; Olmstead, Marilyn M.; Acta Crystallographica Section E 73 (2017) 1255–1258; doi:10.1107/S2056989017010659

data_2242263
_publ_section_title
;
 A temperature-dependent phase transformation of
 (<i>E</i>)-2-[(4-chlorophenyl)imino]acenaphthylen-1-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1255
_journal_page_last               1258
_journal_paper_doi               10.1107/S2056989017010659
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H10 Cl N O'
_chemical_formula_moiety         'C18 H10 Cl N O'
_chemical_formula_sum            'C18 H10 Cl N O'
_chemical_formula_weight         291.72
_chemical_name_common            MIAN
_chemical_name_systematic
(<i>E</i>)-2-[(4-Chlorophenyl)imino]acenaphthylen-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.959(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0447(12)
_cell_length_b                   6.8764(9)
_cell_length_c                   10.9021(14)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      52.344
_cell_measurement_theta_min      5.710
_cell_volume                     677.15(15)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5458
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0370P)^2^+0.2756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                1227
_reflns_number_total             1496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5384sup1.cif
_cod_data_source_block           alpha
_cod_database_code               2242263
_cod_database_fobs_code          2242263
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              86567
_shelx_res_checksum              81907