Di-μ-acetato-bis[triaquabis(thiocyanato-κ<i>N</i>)(4-methylpyridine <i>N</i>-oxide-κ<i>O</i>)samarium(III)]
Zhang, Shi-Guo; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m1775–m1776; doi:10.1107/S1600536807025561

data_2213741
_publ_section_title
;
 Di-\m-acetato-bis[triaquabis(thiocyanato-\k<i>N</i>)(4-methylpyridine
 <i>N</i>-oxide-\k<i>O</i>)samarium(III)]
;
_journal_coeditor_code           CV2243
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1775
_journal_page_last               m1776
_journal_paper_doi               10.1107/S1600536807025561
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Sm2 (C2 H3 O2)2 (N C S)4 (C6 H7 N O)2 (H2 O)6]'
_chemical_formula_moiety         'C20 H32 N6 O12 S4 Sm2'
_chemical_formula_sum            'C20 H32 N6 O12 S4 Sm2'
_chemical_formula_weight         977.46
_chemical_name_systematic
;
Di-\m-acetato-bis[triaquabis(thiocyanato-\kN)(4-methylpyridine
N-oxide-\kO)samarium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0451(12)
_cell_length_b                   15.997(2)
_cell_length_c                   12.1753(16)
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0585
_cell_measurement_theta_min      2.5465
_cell_volume                     1729.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.4493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0276
_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^)+(0.035P)^2^+0.8001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3447
_reflns_number_total             3736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2243.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213741
_cod_database_fobs_code          2213741