Tetramethylphosphonium hydrogen carbonate
Dietzel, Pascal D. C.; Jansen, Martin; Acta Crystallographica Section E 58 (2002) o1003–o1004; doi:10.1107/S1600536802013168

data_2201514
_publ_section_title
;
 Tetramethylphosphonium hydrogen carbonate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1004
_journal_paper_doi               10.1107/S1600536802013168
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C4 H12 P 1+, C H O3 1-'
_chemical_formula_moiety         'C4 H12 P 1+, C H O3 1-'
_chemical_formula_sum            'C5 H13 O3 P'
_chemical_formula_weight         152.12
_chemical_name_systematic        'Tetramethylphosphonium hydrogen carbonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.296(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.862(2)
_cell_length_b                   10.293(3)
_cell_length_c                   11.540(3)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.128
_cell_measurement_theta_min      2.688
_cell_volume                     789.8(4)
_computing_cell_refinement       'SAINT32 (Bruker, 2000)'
_computing_data_collection       'SMART32 (Bruker, 2000)'
_computing_data_reduction        SAINT32
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2000) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12209
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0024P)^2^+0.2026P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2211
_reflns_number_total             3349
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            mg6011.cif
_cod_data_source_block           I
_cod_original_cell_volume        789.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201514
_cod_database_fobs_code          2201514