Crystal structure of dimethylammonium triaquabis(4-hydroxypyridine-2,6-dicarboxylato)samarium(III) dihydrate, [C2H8N][Sm(H2O)3(C7H3NO5)2] · 2H2O
Xun Feng; Jing Liu; Tie-Fu Li; Peng-Peng Lei; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 80–; doi:

data_8103095
_publ_section_title
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 Crystal structure of dimethylammonium
 triaquabis(4-hydroxypyridine-2,6-dicarboxylato)samarium(III) dihydrate,
 [C2H8N][Sm(H2O)3(C7H3NO5)2] &#x00B7; 2H2O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              80
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C16 H24 N3 O15 Sm'
_chemical_formula_weight         648.73
_space_group_IT_number           2
_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                92.358(2)
_cell_angle_beta                 91.168(2)
_cell_angle_gamma                117.310(2)
_cell_formula_units_Z            2
_cell_length_a                   10.276(2)
_cell_length_b                   10.403(2)
_cell_length_c                   11.951(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1133.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \j/\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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8635
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.770
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3607
_reflns_number_total             4172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3289.cff
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103095