Pyridinium tetrakis(nitrato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>)cerate(III) pyridine solvate and bis(methanol-κ<i>O</i>)tris(nitrato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>)cerium(III)
Grigoriev, Mikhail S.; Den Auwer, Christophe; Madic, Charles; Acta Crystallographica Section C 57 (2001) 1141–1143; doi:10.1107/S0108270101010678

data_2012234
_publ_section_title
;Pyridinium
 tetrakis(nitrato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>)cerate(III)
 pyridine solvate and
 bis(methanol-\k<i>O</i>)tris(nitrato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>)cerium(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1107/S0108270101010678
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H6 N , [Ce (N O3)4 (C15 H11 N3)] , C5 H5 N'
_chemical_formula_moiety         'C5 H6 N + , C15 H11 Ce N7 O12 - , C5 H5 N'
_chemical_formula_sum            'C25 H22 Ce N9 O12'
_chemical_formula_weight         780.64
_chemical_name_systematic
;
Pyridinium
tetrakis(nitrato-\k^2^O,O')(2,2':6',2''-terpyridine-\k^3^N)cerate(III)
pyridine solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.6958(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0982(3)
_cell_length_b                   12.8311(3)
_cell_length_c                   17.8255(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.56
_cell_volume                     2994.52(11)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method
'\f and \w scans to cover a hemisphere of the reciprocal space'
_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  .099
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23126
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  .702
_exptl_absorpt_correction_T_min  .673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         '1.23 (1.34\%A from Ce)'
_refine_diff_density_min         '-2.87 (0.04\%A from Ce)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .082
_reflns_number_gt                5416
_reflns_number_total             6770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1079.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012234