Synthesis and Characterization of a Novel Dialdehyde and Cyclic Anhydride
Wu, Liqiong; Feng, Li; Zhang, Hong; Liu, Qixuan; He, Xumin; Yang, Fangzu; Xia, Haiping; The Journal of Organic Chemistry 73 (2008) 2883–2885; doi:10.1021/jo800052u

data_4028923
_publ_section_title
;
 Synthesis and Characterization of a Novel Dialdehyde and Cyclic Anhydride
;
_journal_issue                   7
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              2883
_journal_page_last               2885
_journal_paper_doi               10.1021/jo800052u
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C41 H33 O2 P2, NO3'
_chemical_formula_sum            'C41 H33 N O5 P2'
_chemical_formula_weight         681.62
_chemical_name_systematic
; 
 ? 
;
_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                98.626(6)
_cell_angle_beta                 95.024(6)
_cell_angle_gamma                108.664(6)
_cell_formula_units_Z            2
_cell_length_a                   9.594(3)
_cell_length_b                   10.695(4)
_cell_length_c                   17.058(6)
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.32
_cell_volume                     1622.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.807917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0729
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                4396
_reflns_number_total             5649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800052usup1.cif
_cod_data_source_block           compound2
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1622.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4028923