ErH6P3O6
Kresinski, Roman.A.; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.; Crystal Structure Report Archive  (1996) 820–; doi:

data_1519176
_publ_section_title
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 ErH6P3O6
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              820
_journal_year                    1996
_chemical_formula_sum            'Er H6 O6 P3'
_chemical_formula_weight         362.22
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.310(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3070(9)
_cell_length_b                   5.686(2)
_cell_length_c                   12.0420(14)
_cell_measurement_temperature    293(2)
_cell_volume                     827.9(3)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            666
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    10.691
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.813
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          2.361
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                502
_reflns_number_total             666
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-820.cif
_cod_data_source_block           96src196
_cod_depositor_comments
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Citation :
Kresinski, Roman.A. and Hibbs, Dai. E. and Hursthouse, Michael B. and 
Lamond, Steven J. (1996) 
University of Southampton, Crystal Structure Report Archive.

More at:
http://ecrystals.chem.soton.ac.uk/820/
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_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1519176