<i>catena</i>-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-bis[μ~2~-3-(3-hydroxyphenyl)prop-2-enoato]] monohydrate]
Guo, Jing-ke; Wen, Yi-Hang; Acta Crystallographica Section E 68 (2012) m543–m544; doi:10.1107/S1600536812013724

data_2234866
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-bis[\m~2~-3-(3-hydroxyphenyl)prop-2-enoato]]
 monohydrate]
;
_journal_coeditor_code           ZJ2052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m543
_journal_page_last               m544
_journal_paper_doi               10.1107/S1600536812013724
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sm (C9 H7 O3)3 (H2 O)], H2 O'
_chemical_formula_moiety         'C27 H23 O10 Sm, H2O'
_chemical_formula_sum            'C27 H25 O11 Sm'
_chemical_formula_weight         675.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-
bis[\m~2~-3-(3-hydroxyphenyl)prop-2-enoato]] monohydrate]
;
_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                97.3560(10)
_cell_angle_beta                 97.1200(10)
_cell_angle_gamma                103.7390(10)
_cell_formula_units_Z            2
_cell_length_a                   7.94110(10)
_cell_length_b                   13.0312(2)
_cell_length_c                   13.6564(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_cell_volume                     1343.87(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  .71
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0140
_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^)+(0.0243P)^2^+0.3656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                4590
_reflns_number_total             4722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2052.cif
_cod_data_source_block           I
_cod_database_code               2234866
_cod_database_fobs_code          2234866