3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{[2-[(<i>E</i>)-3,4-methylenedioxybenzylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
Xu, Zhi-Hong; Wang, Hong-Sheng; Tao, Lian-Ting; Wang, Hong-Wei; Acta Crystallographica Section E 65 (2009) o1876–; doi:10.1107/S1600536809025872

data_2222534
_publ_section_title
3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{[2-[(<i>E</i>)-3,4-methylenedioxybenzylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
_journal_coeditor_code           AT2829
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1876
_journal_paper_doi               10.1107/S1600536809025872
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H36 N4 O4'
_chemical_formula_moiety         'C36 H36 N4 O4'
_chemical_formula_sum            'C36 H36 N4 O4'
_chemical_formula_weight         588.69
_chemical_name_systematic
;
3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{[2-[(<i>E</i>)-3,4-
methylenedioxybenzylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.623(8)
_cell_angle_beta                 92.078(8)
_cell_angle_gamma                92.827(7)
_cell_formula_units_Z            2
_cell_length_a                   9.561(4)
_cell_length_b                   12.262(5)
_cell_length_c                   13.005(6)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.60
_cell_volume                     1518.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8102
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.826
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                3838
_reflns_number_total             5606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2829.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1518.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222534
_cod_database_fobs_code          2222534