Synthesis and structural characterization of pincer type bicyclic diacyloxy- and diazaselenuranes.
Selvakumar, K.; Singh, Harkesh B.; Goel, Nidhi; Singh, Udai P.; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9858–9867; doi:10.1039/c1dt10862j

data_7016831
_publ_section_title
;
 Synthesis and structural characterization of pincer type bicyclic
 diacyloxy- and diazaselenuranes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9858
_journal_page_last               9867
_journal_paper_doi               10.1039/c1dt10862j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C30 H26 N2 O2 Se'
_chemical_formula_weight         525.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5854(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.01795(14)
_cell_length_b                   24.1373(2)
_cell_length_c                   11.14207(15)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2898
_cell_measurement_theta_min      4.3960
_cell_volume                     2430.03(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11509
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3685
_exptl_crystal_size_mid          0.2828
_exptl_crystal_size_min          0.1482
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4477
_reflns_number_total             5095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10862j.txt
_cod_data_source_block           27
_cod_original_cell_volume        2430.03(5)
_cod_database_code               7016831