Methylenebis(phosphonic difluoride)
Blaurock, Steffen; Fischer, Axel; Schmutzler, Reinhard; Edelmann, Frank T.; Acta Crystallographica Section E 63 (2007) o3496–o3496; doi:10.1107/S1600536807034046

data_2214555
_publ_section_title
;
 Methylenebis(phosphonic difluoride)
;
_journal_coeditor_code           BT2436
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3496
_journal_page_last               o3496
_journal_paper_doi               10.1107/S1600536807034046
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C H2 F4 O2 P2'
_chemical_formula_moiety         'C H2 F4 O2 P2'
_chemical_formula_sum            'C H2 F4 O2 P2'
_chemical_formula_weight         183.97
_chemical_name_systematic
;
Methylenebis(phosphonic difluoride)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.975(2)
_cell_length_b                   5.2277(6)
_cell_length_c                   12.9176(14)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     1146.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Bruker, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18754
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.542
_refine_ls_abs_structure_details 'Flack (1983), with 1672 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3205
_reflns_number_total             3500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2436.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2 c -2 n'
_cod_database_code               2214555
_cod_database_fobs_code          2214555