Crystal structure of diaqua-bis(2,2'-bipyridine)-hexa(N-tosylglycinato)disamarium(III) — 2,2'-bipyridine (1:1), Sm2(H2O)2(C10H8N2)2(C9H10NO4S)6 · C10H8N2
Gui-Lin Wen; Xia Bao; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 478–; doi:

data_8102466
_publ_section_title
;
 Crystal structure of
 diaqua-bis(2,2'-bipyridine)-hexa(N-tosylglycinato)disamarium(III) ---
 2,2'-bipyridine (1:1), Sm2(H2O)2(C10H8N2)2(C9H10NO4S)6 &#x00B7;
 C10H8N2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              478
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C42 H44 N6 O13 S3 Sm'
_chemical_formula_weight         1087.36
_chemical_name_systematic
;
bi-(2,2-bipyridine)-hexa(N-tosyl-glycinato)-
bisamarium (III)- diaqua.2,2-bipyridine
[Sm~2~(C~12~H~8~N~2~)~2~(C~9~H~10~NO~4~S)~6~.H~2~O].(C~12~H~8~N~2~)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.283(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.147(5)
_cell_length_b                   29.232(11)
_cell_length_c                   12.716(5)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.28
_cell_volume                     4755(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41371
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                6240
_reflns_number_total             10932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2648.cff
_cod_data_source_block           b
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102466