2,3-Bis(diphenylmethylene)succinic Anhydride, (I), 2-(2-Adamantylidene)-3-(9-fluorenylidene)succinic Anhydride, (II), and 2-(9-Fluorenylidene)-3-(3,4,5-trimethoxybenzylidene)succinic Anhydride, (III)
Kaftory, Menahem; Goldberg, Yulia; Goldberg, Stephen, Z.; Botoshansky, Mark; Acta Crystallographica Section C 54 (1998) 683–687; doi:10.1107/S0108270197018441

data_2007231
_publ_section_title
;
 2,3-Bis(diphenylmethylene)succinic Anhydride, (I),
 2-(2-Adamantylidene)-3-(9-fluorenylidene)succinic Anhydride, (II), and
 2-(9-Fluorenylidene)-3-(3,4,5-trimethoxybenzylidene)succinic
 Anhydride, (III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               687
_journal_paper_doi               10.1107/S0108270197018441
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C30 H20 O3'
_chemical_formula_weight         428.46
_chemical_name_common            FULGID-1
_chemical_name_systematic
;
 2,3-diphenylbenzylidenesuccinic anhydride
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.037(6)
_cell_length_b                   9.548(3)
_cell_length_c                   12.089(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      2.3
_cell_volume                     2197.4(12)
_computing_cell_refinement       'Philips PW110/20 software'
_computing_data_collection       'Philips PW110/20 software (Philips, 1973)'
_computing_data_reduction        'PROCN (Philips, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); TEXSAN (Molecular Structure Corporation, 19??)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1355
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    none
_exptl_crystal_description       cube
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.507
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_obs          .0868
_refine_ls_shift/esd_max         -0.075
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+12.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3130
_refine_ls_wR_factor_obs         .1742
_reflns_number_observed          795
_reflns_number_total             1355
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1200.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+12.5000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+12.5000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007231