Novel photochromism of propargylallene in the solid state
Tanaka, Koichi; Tomomori, Akihiro; Scott, Janet L.; CrystEngComm 5 (2003) 147–; doi:10.1039/b303461e

data_7204645
_publ_section_title
;
 Novel photochromism of propargylallene in the solid state
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              147
_journal_paper_doi               10.1039/b303461e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C44 H24 Br2 O2'
_chemical_formula_sum            'C44 H24 Br2 O2'
_chemical_formula_weight         744.45
_chemical_name_common
;
3-(2,7-Dibromo-fluoren-9-ylidene)-2-(9-(3-oxo-3-phenyl-prop-1-
ynyl)-9H-fluoren-9-yl)-1-phenyl-propenone
;
_chemical_name_systematic
; 
3-(2,7-Dibromo-fluoren-9-ylidene)-2-[9-(3-oxo-3-phenyl-prop-1-ynyl)-
9H-fluoren-9-yl]-1-phenyl-propenone 
;
_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                79.1840(10)
_cell_angle_beta                 83.9980(10)
_cell_angle_gamma                68.4360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1420(2)
_cell_length_b                   9.6756(2)
_cell_length_c                   19.9513(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1610.88(6)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7750
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prisms'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.946
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0594P)^2^+2.3636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5268
_reflns_number_total             7750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303461e.txt
_cod_data_source_block           1
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204645