Low-temperature structure of a twinned crystal of tris(2,4-pentanedionato)(1,10-phenanthroline)samarium(III)
Urs, Usha K.; Shalini, K.; Cameron, T. S.; Shivashankar, S. A.; Guru Row, T. N.; Acta Crystallographica Section E 57 (2001) m457–m458; doi:10.1107/S1600536801014398

data_2200764
_publ_section_title
;
 Low-temperature structure of a twinned crystal of
 tris(2,4-pentanedionato)(1,10-phenanthroline)samarium(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m457
_journal_page_last               m458
_journal_paper_doi               10.1107/S1600536801014398
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sm (C5 H7 O2)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C27 H29 N2 O6 Sm'
_chemical_formula_sum            'C27 H29 N2 O6 Sm'
_chemical_formula_weight         627.87
_chemical_name_systematic
;
tris(2,4-pentadionato)(1,10-phenanthroline)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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.899(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.432(2)
_cell_length_b                   20.957(5)
_cell_length_c                   14.728(3)
_cell_measurement_reflns_used    23142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.96
_cell_volume                     2876.2(11)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .835
_diffrn_measured_fraction_theta_max .835
_diffrn_measurement_device       'Rigaku AFC8 coupled with mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23142
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_gt           .0729
_refine_ls_shift/su_max          .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+55.2376P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2006
_reflns_number_gt                4253
_reflns_number_total             23142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6044.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Changing ' ' values to '.' in '_atom_site' loop.

Antanas Vaitkus,
2015-03-24

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 
;
_cod_original_cell_volume        2876.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200764
_cod_database_fobs_code          2200764