[Sm(NO~3~)~3~(TPTZ)(H~2~O)]·2H~2~O [TPTZ is 2,4,6-tris(2-pyridyl)-1,3,5-triazine]
Michael G.B.Drew; Michael J.Hudson; Peter B. Iveson; Charles Madic; Acta Crystallographica Section C 56 (2000) 434–435; doi:10.1107/S0108270100000615

data_2010791
_publ_section_title
;
 [Sm(NO~3~)~3~(TPTZ)(H~2~O)]&#x00B7;2H~2~O [TPTZ is
 2,4,6-tris(2-pyridyl)-1,3,5-triazine]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              434
_journal_page_last               435
_journal_paper_doi               10.1107/S0108270100000615
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sm (NO3 )3 (C18 H12 N6 )(H2 O)] , 2H2 O'
_chemical_formula_moiety         'C18 H14 N9 O10 Sm , 2H2 O'
_chemical_formula_sum            'C18 H18 N9 O12 Sm'
_chemical_formula_weight         702.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.219(10)
_cell_angle_beta                 102.680(10)
_cell_angle_gamma                94.734(10)
_cell_formula_units_Z            2
_cell_length_a                   9.592(12)
_cell_length_b                   11.989(14)
_cell_length_c                   12.574(14)
_cell_measurement_reflns_used    4276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.97
_cell_volume                     1251(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    'PLATON (Spek,1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2\% intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4275
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  2
_diffrn_standards_number         4275
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  .784
_exptl_absorpt_correction_T_min  .473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .92
_refine_diff_density_min         -.96
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .0348
_refine_ls_R_factor_gt           .0331
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0944
_reflns_number_gt                4052
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm1386.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.8862P] 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^)+(0.0526P)^2^+1.8862P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010791
_cod_database_fobs_code          2010791