Pyridinium [2,6-bis(5-phenyl-1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]tetranitrato-κ^6^<i>O</i>,<i>O</i>';κ<i>O</i>-samarium(III) pyridine monosolvate
Hu, Shui; Zhao, Yongfeng; Hu, Huai-Ming; Liu, Li; Acta Crystallographica Section E 67 (2011) m945–m946; doi:10.1107/S1600536811022653

data_2230659
_publ_section_title
;
 Pyridinium
 [2,6-bis(5-phenyl-1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]tetranitrato-\k^6^<i>O</i>,<i>O</i>';\k<i>O</i>-samarium(III)
 pyridine monosolvate
;
_journal_coeditor_code           HB5891
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m945
_journal_page_last               m946
_journal_paper_doi               10.1107/S1600536811022653
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H6 N) [Sm (N O3)4 (C23 H17 N5)], C5 H5 N'
_chemical_formula_moiety         'C5 H6 N +, C23 H17 N9 O12 Sm -, C5 H5 N'
_chemical_formula_sum            'C33 H28 N11 O12 Sm'
_chemical_formula_weight         921.01
_chemical_name_systematic
;
Pyridinium
[2,6-bis(5-phenyl-1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-
\k<i>N</i>]tetranitrato-\k^6^<i>O</i>,<i>O</i>';\k<i>O</i>-samarium(III)
pyridine monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.970(2)
_cell_angle_beta                 86.453(2)
_cell_angle_gamma                84.108(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5234(19)
_cell_length_b                   12.826(2)
_cell_length_c                   14.190(3)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.40
_cell_volume                     1847.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9121
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                5442
_reflns_number_total             6391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5891.cif
_cod_data_source_block           I
_cod_database_code               2230659
_cod_database_fobs_code          2230659