Dichloro[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)ethylenediamine]samarium(III) Perchlorate
Jin, H.-Y.; Akiba, M.; Umakoshi, K.; Sasaki, Y.; Kabuto, K.; Acta Crystallographica Section C 53 (1997) 60–63; doi:10.1107/S0108270196009924

data_2005903
_publ_contact_author
;
Dr Keisuke Umakoshi
Division of Chemistry
Graduate School of Science
Hokkaido University
Kita-ku
Sapporo 060
Japan
;
_publ_section_title
;Dichloro[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)ethylenediamine]samarium(III)
 Perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              60
_journal_page_last               63
_journal_paper_doi               10.1107/S0108270196009924
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sm Cl2 (C26 H28 N6)],Cl O4'
_chemical_formula_sum            'C26 H28 Cl3 N6 O4 Sm'
_chemical_formula_weight         745.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.804(2)
_cell_length_b                   15.112(2)
_cell_length_c                   12.684(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      12.54
_cell_volume                     2927.6(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993)
;
_computing_data_reduction        'TEXSAN: PROCESS (MSC, 1992)'
_computing_publication_material  'TEXSAN: FINISH (MSC)'
_computing_structure_refinement  'TEXSAN: LS (MSC)'
_computing_structure_solution    'DIRDIF92 (PATTY; Beurskins et al, 1992)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9196
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.248
_refine_ls_hydrogen_treatment    'H atoms: not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.828
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          4915
_reflns_number_total             8838
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ta1110.cif
_cod_data_source_block           SmCl2(tpen)(ClO4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2927.5(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005903