Synthesis, Structure, and Spectroscopy of Rare Earth Hypophosphites. 1. Anhydrous and Monohydrated Lanthanide Hypophosphites
Peter A. Tanner; Michele D. Faucher; Thomas C. W. Mak; Inorganic Chemistry 38 (1999) 6008–6023; doi:10.1021/ic990187z

data_4322539
_publ_section_title
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 Synthesis, Structure, and Spectroscopy of Rare Earth Hypophosphites. 1.
 Anhydrous and Monohydrated Lanthanide Hypophosphites
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6008
_journal_page_last               6023
_journal_paper_doi               10.1021/ic990187z
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         La(H2PO2)3
_chemical_formula_sum            'H6 La O6 P3'
_chemical_formula_weight         333.87
_chemical_name_common            'lanthanum(III) hypophosphite '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.640(10)
_cell_angle_beta                 74.430(10)
_cell_angle_gamma                71.910(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7912(6)
_cell_length_b                   7.0801(8)
_cell_length_c                   8.8630(10)
_cell_measurement_temperature    293(2)
_cell_volume                     389.76(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6476
_diffrn_reflns_theta_full        45.11
_diffrn_reflns_theta_max         45.11
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    6.070
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.929
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.3829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                6196
_reflns_number_total             6476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990187z_1.cif
_cod_data_source_block           lahpn
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.3829P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.3829P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        389.76(7)
_cod_database_code               4322539