Polymorphs Related by an Enantiotropic Phase Transition but Having Only Order–Disorder-Level Conformational Differences in a Spiro-Conjugated Imidazolidine Ring Compound
Suzuki, Mitsuaki; Maeda, Yutaka; Akita, Motoko; Teramae, Hiroyuki; Kobayashi, Keiji; Crystal Growth & Design 14 (2014) 6302–; doi:10.1021/cg501060w

data_4512176
_publ_section_title
;
 Polymorphs Related by an Enantiotropic Phase Transition but Having Only
 Order--Disorder-Level Conformational Differences in a Spiro-Conjugated
 Imidazolidine Ring Compound
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6302
_journal_paper_doi               10.1021/cg501060w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C15 H18 N2 O2'
_chemical_formula_sum            'C15 H18 N2 O2'
_chemical_formula_weight         258.31
_chemical_melting_point          371
_chemical_name_systematic
;
 1,3-diethyl-spiro[imidazolidine-2,2'-[2H]indene]-1',3'-dione 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.292(2)
_cell_length_b                   28.880(5)
_cell_length_c                   9.3947(15)
_cell_measurement_temperature    163(2)
_cell_volume                     4149.0(11)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.9671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4353
_reflns_number_total             5898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501060w_si_005.cif
_cod_data_source_block           163K
_cod_depositor_comments
'Adding full bibliography for 4512171--4512176.cif.'
_cod_database_code               4512176
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014-1
_shelx_res_checksum              82090
_shelx_hkl_checksum              16923