(2,5-Diméthylpyrrolidin-2-yl)phosphonate de Diisopropyle
Roubaud, Valerie; Siri, Didier; Tordo, Paul; Hdii, Fathia; Reboul, Jean-Pierre; Acta Crystallographica Section C 54 (1998) 825–827; doi:10.1107/S0108270197008408

data_2007368
_publ_section_title
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 (2,5-Dim\'ethylpyrrolidin-2-yl)phosphonate de Diisopropyle
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              825
_journal_page_last               827
_journal_paper_doi               10.1107/S0108270197008408
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C12 H26 N O3 P'
_chemical_formula_structural     (NHCH(CH3)CH2CH2C(CH3))(PO(OiPr)2)
_chemical_formula_sum            'C12 H26 N O3 P'
_chemical_formula_weight         263.31
_chemical_name_systematic
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[2,5-dim\'ethylpyrrolidin-2-yl]
phosphonate de diisopropyle
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.098(2)
_cell_length_b                   18.902(4)
_cell_length_c                   16.710(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3189.5(11)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'Word5.1a sur Macintoch IIvx'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1901
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      1.100(10)
_exptl_crystal_density_method    flottaison
_exptl_crystal_description       'petit prisme'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .24
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.426
_refine_ls_hydrogen_treatment    'H atomes non refin\'ee'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.426
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.085
_refine_ls_shift/esd_mean        0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.028P)^2^] where P = (F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.090
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          1151
_reflns_number_total             1901
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            pa1253.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.028P)^2^] where P = (F~o~^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)+(0.028P)^2^] where P = (F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007368