Two complexes of Sm(II) with crown ethers-electrochemical synthesis, structure and spectroscopy.
Starynowicz, Przemysław; Dalton transactions (Cambridge, England : 2003)  (2004) 825–832; doi:10.1039/b316253b

data_7013893
_publ_section_title
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 Two complexes of Sm(II) with crown ethers-electrochemical synthesis,
 structure and spectroscopy.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              825
_journal_page_last               832
_journal_paper_doi               10.1039/b316253b
_journal_year                    2004
_chemical_formula_sum            'C20 H40 Cl2 O18 Sm'
_chemical_formula_weight         789.77
_chemical_name_systematic
;
?
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_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.30(6)
_cell_angle_beta                 108.30(6)
_cell_angle_gamma                108.30(6)
_cell_formula_units_Z            6
_cell_length_a                   18.053(11)
_cell_length_b                   18.053(11)
_cell_length_c                   18.053(11)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.5
_cell_volume                     4715(7)
_computing_cell_refinement       'Kuma KM4 software (1999)'
_computing_data_collection       'Kuma KM4 software (1999)'
_computing_data_reduction        'Kuma KM4 software (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.674
_diffrn_measurement_device_type  'Kuma KM4 with a CCD counter'
_diffrn_measurement_method       '\w scan'
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.2135
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16128
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   'analytical, from the crystal shape'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2079
_reflns_number_total             3499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316253b.txt
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4715(5)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7013893