Low-temperature superstructure of [(<i>N</i>,<i>N</i>-diisobutylcarbamoyl)methyl]octyl(phenyl)phosphine oxide (CMPO)
Pojarová, Michaela; Fejfarová, Karla; Makrlík, Emanuel; Acta Crystallographica Section E 67 (2011) o3272–o3273; doi:10.1107/S1600536811046939

data_2232708
_publ_section_title
;
 Low-temperature superstructure of
 [(<i>N</i>,<i>N</i>-diisobutylcarbamoyl)methyl]octyl(phenyl)phosphine
 oxide (CMPO)
;
_journal_coeditor_code           HB6481
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3272
_journal_page_last               o3273
_journal_paper_doi               10.1107/S1600536811046939
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H42 N O2 P'
_chemical_formula_moiety         'C24 H42 N O2 P'
_chemical_formula_sum            'C24 H42 N O2 P'
_chemical_formula_weight         407.56
_chemical_name_systematic
;
[(<i>N</i>,<i>N</i>-diisobutylcarbamoyl)methyl]octyl(phenyl)phosphine oxide
;
_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                 90.6620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.1649(3)
_cell_length_b                   22.0926(3)
_cell_length_c                   16.9697(2)
_cell_measurement_reflns_used    37947
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      62.21
_cell_measurement_theta_min      3.09
_cell_volume                     9808.7(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2009)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2009)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer with an Atlas CCD detector and
mirror-collimated Cu K\a radiation
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  'Mirror (Gemini ultra Cu)'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79104
_diffrn_reflns_theta_full        62.26
_diffrn_reflns_theta_max         62.26
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         15383
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0602P)^2^+8.3042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                11781
_reflns_number_total             15383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6481.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232708
_cod_database_fobs_code          2232708