A new class of spirocyclic photochromes reacting with light of both UV and visible ranges
Bekere, Laura; Larina, Nina; Lokshin, Vladimir; Ellern, Arkady; Sigalov, Mark; Khodorkovsky, Vladimir; New J. Chem. 40 (2016) 6554–; doi:10.1039/C6NJ00666C

data_7055601
_publ_section_title
;
 A new class of spirocyclic photochromes reacting with light of both UV
 and visible ranges
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6554
_journal_paper_doi               10.1039/C6NJ00666C
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C29 H21 N O3'
_chemical_formula_weight         431.47
_chemical_name_systematic
'3-(4-(Dimethylamino)phenyl)spiro[fluorene-4,2?-[2H]indene]-1?,3?,9(3H)- trione'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.404(5)
_cell_length_b                   9.092(2)
_cell_length_c                   12.045(6)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.20
_cell_measurement_theta_min      6.12
_cell_volume                     2125.0(13)
_computing_cell_refinement       'P3 (Siemence, 1988)'
_computing_data_collection       'P3 (Siemence, 1988)'
_computing_data_reduction        'XDISK (Siemence, 1988)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  'Syntex P-1'
_diffrn_measurement_method       '2theta-omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.657
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1403
_diffrn_reflns_point_group_measured_fraction_full 0.365
_diffrn_reflns_point_group_measured_fraction_max 0.345
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.737
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   1(4)
_refine_ls_extinction_coef       0.0050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+3.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1134
_reflns_number_total             1403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00666c2.cif
_cod_data_source_block           vL7
_cod_depositor_comments
'Adding full bibliography for 7055601--7055603.cif.'
_cod_database_code               7055601
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6834