<i>O</i>-4-Chlorobenzoyl diphenylselenophosphinate
Cholewinski, Grzegorz; Chojnacki, Jaroslaw; Pikies, Jerzy; Rachon, Janusz; Acta Crystallographica Section E 65 (2009) o855–; doi:10.1107/S1600536809009313

data_2221337
_publ_section_title
;
 <i>O</i>-4-Chlorobenzoyl diphenylselenophosphinate
;
_journal_coeditor_code           EZ2164
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o855
_journal_paper_doi               10.1107/S1600536809009313
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H14 Cl O2 P Se'
_chemical_formula_moiety         'C19 H14 Cl1 O2 P1 Se1'
_chemical_formula_sum            'C19 H14 Cl O2 P Se'
_chemical_formula_weight         419.68
_chemical_melting_point          379(2)
_chemical_name_systematic
;
<i>O</i>-4-Chlorobenzoyl diphenylselenophosphinate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.059(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3390(5)
_cell_length_b                   9.7132(5)
_cell_length_c                   19.1353(15)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3606
_cell_measurement_theta_min      2.1411
_cell_volume                     1722.64(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '\w scans (0.75\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         enhance
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14128
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+5.5587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                3376
_reflns_number_total             4158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221337
_cod_database_fobs_code          2221337