Poly[tetraaqua-μ~4~-squarato-di-μ~3~-squarato-disamarium(III)]
Akkari, Hocine; Bouacida, Sofiane; Bénard-Rocherullé, Patricia; Merazig, Hocine; Roisnel, Thierry; Acta Crystallographica Section E 64 (2008) m1566–m1567; doi:10.1107/S160053680803674X

data_2220141
_publ_section_title
;
 Poly[tetraaqua-\m~4~-squarato-di-\m~3~-squarato-disamarium(III)]
;
_journal_coeditor_code           DN2395
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1566
_journal_page_last               m1567
_journal_paper_doi               10.1107/S160053680803674X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sm2 (C4 O4)3 (H2 O)4]'
_chemical_formula_moiety         'C12 H8  O16 Sm2'
_chemical_formula_structural     'C12 H8 O16 Sm2'
_chemical_formula_sum            'C12 H8 O16 Sm2'
_chemical_formula_weight         708.88
_chemical_name_systematic
;
Poly[tetraaqua-\m~4~-squarato-di-\m~3~-squarato-disamarium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.5850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.08240(10)
_cell_length_b                   16.7725(3)
_cell_length_c                   6.90660(10)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.546
_cell_volume                     803.72(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia,1997) and DIAMOND (Brandenburg & Berndt,2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3906
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.963
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.103P)^2^+0.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                2199
_reflns_number_total             2340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H8  O16 Sm2'
_cod_database_code               2220141
_cod_database_fobs_code          2220141