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_7013891
_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            'C12 H24 Cl2 O14 Sm'
_chemical_formula_weight         613.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.045(3)
_cell_length_b                   11.053(2)
_cell_length_c                   13.108(3)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2.5
_cell_volume                     2056.8(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.182
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   'analytical, from the crystal shape'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                2025
_reflns_number_total             2695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316253b.txt
_cod_data_source_block           sm45sc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+14.0000P] 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^)+(0.0600P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2056.8(7)
_cod_database_code               7013891