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_7055603
_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            'C28 H18 O4'
_chemical_formula_weight         418.42
_chemical_name_systematic
3-(4-Methoxyphenyl)spiro[fluorene-4,2?-[2H]indene]-1?,3?,9(3H)-trione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9206(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.42499(14)
_cell_length_b                   13.44287(10)
_cell_length_c                   18.57921(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4341.84(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_min         4.062
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1744
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0701P)^2^+0.6258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7498
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00666c2.cif
_cod_data_source_block           lb363
_cod_depositor_comments
;
Adding full bibliography for 7055601--7055603.cif.

2017-03-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4341.85(6)
_cod_original_formula_sum        'C56 H36 O8'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     836.85
_cod_database_code               7055603
_shelxl_version_number           2014/6
_shelx_res_checksum              88761