Diisopropyl [(benzoylamino)(phenyl)methyl]phosphonate
Fang, Hua; Fang, Mei-Juan; Xu, Ying; Yu, Wen-Cheng; Zhao, Yu-Fen; Acta Crystallographica Section E 65 (2009) o642–; doi:10.1107/S1600536809006382

data_2221063
_publ_section_title
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 Diisopropyl [(benzoylamino)(phenyl)methyl]phosphonate
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_journal_coeditor_code           FL2235
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o642
_journal_paper_doi               10.1107/S1600536809006382
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H26 N O4 P'
_chemical_formula_moiety         'C20 H26 N O4 P'
_chemical_formula_sum            'C20 H26 N O4 P'
_chemical_formula_weight         375.39
_chemical_name_systematic
;
Diisopropyl [(benzoylamino)(phenyl)methyl]phosphonate
;
_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                61.364(8)
_cell_angle_beta                 83.362(8)
_cell_angle_gamma                60.470(6)
_cell_formula_units_Z            2
_cell_length_a                   10.839(4)
_cell_length_b                   10.925(5)
_cell_length_c                   11.057(5)
_cell_measurement_reflns_used    1689
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.33
_cell_volume                     987.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0823
_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       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
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_refine_ls_number_reflns         3411
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_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                2509
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2235.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               2221063
_cod_database_fobs_code          2221063