Tetrakis(μ-propanoato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(propanoato-κ^2^<i>O</i>,<i>O</i>')samarium(III)]
Chun-Xiang Wang; Zhi-Feng Li; Shu-Hua Xiong; Ping Wang; Acta Crystallographica Section E 64 (2008) m102–m102; doi:10.1107/S1600536807064720

data_2217155
_publ_section_title
Tetrakis(\m-propanoato-\k^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(propanoato-\k^2^<i>O</i>,<i>O</i>')samarium(III)]
_journal_coeditor_code           KP2147
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m102
_journal_page_last               m102
_journal_paper_doi               10.1107/S1600536807064720
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sm2 (C3 H5 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C42 H46 N4 O12 Sm2'
_chemical_formula_sum            'C42 H46 N4 O12 Sm2'
_chemical_formula_weight         1099.55
_chemical_name_systematic
;
Tetrakis(\m-propanoato-\k^2^O:O')bis[(1,10-phenanthroline-
\k^2^N,N')(propanoato-\k^2^O,O')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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5740(2)
_cell_length_b                   18.3182(5)
_cell_length_c                   12.7307(3)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.1
_cell_volume                     2133.96(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22209
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.6134
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cloumn
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.664
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                4563
_reflns_number_total             5133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2133.95(9)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217155
_cod_database_fobs_code          2217155