The bivalent metal hypophosphites Sr(H~2~PO~2~)~2~, Pb(H~2~PO~2~)~2~ and Ba(H~2~PO~2~)~2~
Kuratieva, Natalia V.; Naumova, Marina I.; Podberezskaya, Nina V.; Naumov, Dmitry Yu.; Acta Crystallographica Section C 61 (2005) i14–i16; doi:10.1107/S010827010403166X

data_2014761
_publ_section_title
;
 The bivalent metal hypophosphites Sr(H~2~PO~2~)~2~, Pb(H~2~PO~2~)~2~
 and Ba(H~2~PO~2~)~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i14
_journal_page_last               i16
_journal_paper_doi               10.1107/S010827010403166X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ba (H2 P O2)2'
_chemical_formula_moiety         '2(H2 O2 P), Ba'
_chemical_formula_sum            'Ba H4 O4 P2'
_chemical_formula_weight         267.30
_chemical_name_common            'Barium bis(hypophosphite)'
_chemical_name_systematic
;
Barium bis(dihydrogenphosphate)  ?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2390(8)
_cell_length_b                   15.584(3)
_cell_length_c                   6.1726(13)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     600.15(19)
_computing_cell_refinement       CD4CA0
_computing_data_collection       'CD4CA0 (Enraf--Nonius, 1989)'
_computing_data_reduction        'CADDAT (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'BS (Kang & Ozawa, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            671
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.067
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(CADDAT; Enraf--Nonius, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.339
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                269
_reflns_number_total             415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1468.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2014761