Low-temperature-induced reversible single-crystal-to-single-crystal phase transition of 3,4-dichloro-2′,4′,6′-triethylbenzophenone
Takahashi, Hiroki; Ito, Yoshikatsu; CrystEngComm 12 (2010) 1628–; doi:10.1039/b922167k

data_7212208
_publ_section_title
;
 Low-temperature-induced reversible single-crystal-to-single-crystal phase
 transition of
 3,4-dichloro-2&#x2032;,4&#x2032;,6&#x2032;-triethylbenzophenone
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1628
_journal_paper_doi               10.1039/b922167k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C19 H23 Cl2 O '
_chemical_formula_sum            'C19 H23 Cl2 O'
_chemical_formula_weight         338.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.916(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.861(2)
_cell_length_b                   17.249(2)
_cell_length_c                   18.531(2)
_cell_measurement_reflns_used    23046
_cell_measurement_temperature    108.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3446.4(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45425
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7240
_refine_ls_R_factor_gt           0.1868
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5145
_reflns_number_gt                4157
_reflns_number_total             7240
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b922167k.txt
_cod_data_source_block           1-beta
_cod_original_cell_volume        3446.2(7)
_cod_original_formula_sum        'C19 H23 Cl2 O '
_cod_database_code               7212208