C4 H11 Nd2 O14 P2
Fogg, Andrew; Nicholls, Jennifer; Tizzard, Graham J.; Hursthouse, Michael B.; Lamond, Steven J.; Crystal Structure Report Archive  (2009) 1230–; doi:

data_1520288
_publ_section_title
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 C4 H11 Nd2 O14 P2
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1230
_journal_year                    2009
_chemical_formula_moiety         'C4 H9 Nd2 O13 P2, H2 O'
_chemical_formula_sum            'C4 H11 Nd2 O14 P2'
_chemical_formula_weight         633.55
_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
_cell_angle_alpha                107.751(2)
_cell_angle_beta                 110.1650(10)
_cell_angle_gamma                91.715(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9198(3)
_cell_length_b                   8.9196(2)
_cell_length_c                   9.7074(3)
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      10.91
_cell_volume                     682.55(4)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
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'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
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_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Watkin, Pearce 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\w and \f scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.6088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2916
_reflns_number_total             3118
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1230.cif
_cod_data_source_block           2009src1289
_cod_depositor_comments
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Citation :
Fogg, Andrew and Nicholls, Jennifer and Tizzard, Graham J. and 
Hursthouse, Michael B. and Lamond, Steven J. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1230)

More at:
http://ecrystals.chem.soton.ac.uk/1230/
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_cod_original_cell_volume        682.55(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520288