Ethane-1,2-diylbis(methylphosphinic acid)
Guido J. Reiß; Judith S. Engel; Acta Crystallographica Section E 64 (2008) o400–o400; doi:10.1107/S1600536807068122

data_2217617
_publ_section_title
;
 Ethane-1,2-diylbis(methylphosphinic acid)
;
_journal_coeditor_code           PK2077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o400
_journal_page_last               o400
_journal_paper_doi               10.1107/S1600536807068122
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H12 O4 P2'
_chemical_formula_moiety         'C4 H12 O4 P2'
_chemical_formula_sum            'C4 H12 O4 P2'
_chemical_formula_weight         186.08
_chemical_name_systematic
;
Ethane-1,2-diylbis(methylphosphinic acid)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7761(18)
_cell_length_b                   18.703(8)
_cell_length_c                   6.8401(15)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      5.1
_cell_volume                     847.6(5)
_computing_cell_refinement       'R3m/V software (Siemens, 1989)'
_computing_data_collection       'R3m/V software (Siemens, 1989)'
_computing_data_reduction        'R3m/V software (Siemens, 1989)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet/Siemens P21/P3-four-circle'
_diffrn_measurement_method       \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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4847
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.025P)^2^+0.41P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1879
_reflns_number_total             2466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        847.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217617
_cod_database_fobs_code          2217617