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_7212209
_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 H21 Cl O '
_chemical_formula_sum            'C19 H21 Cl O'
_chemical_formula_weight         300.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.9847(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3663(3)
_cell_length_b                   15.8579(4)
_cell_length_c                   10.7014(3)
_cell_measurement_reflns_used    15669
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1642.50(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25281
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3734
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1323P)^2^+1.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                2523
_reflns_number_total             3734
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b922167k.txt
_cod_data_source_block           '_4_140C'
_cod_original_cell_volume        1642.49(7)
_cod_original_formula_sum        'C19 H21 Cl O '
_cod_database_code               7212209