(Methanolato)(pyridine)[<i>N</i>^2^,<i>N</i>^2'^-(pyridine-2,6-diyldicarbonyl)diacetohydrazide(2‒)]iron(III) methanol solvate
Quan-Fu Cao; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang; Acta Crystallographica Section E 64 (2008) m47–m47; doi:10.1107/S1600536807060862

data_2217169
_publ_section_title
;(Methanolato)(pyridine)[<i>N</i>^2^,<i>N</i>^2'^-(pyridine-2,6-diyldicarbonyl)diacetohydrazide(2--)]iron(III)
 methanol solvate
;
_journal_coeditor_code           LH2566
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m47
_journal_page_last               m47
_journal_paper_doi               10.1107/S1600536807060862
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe (C11 H10 N5 O4) (C H3 O) (C5 H5 N)], C H4 O'
_chemical_formula_moiety         'C17 H19 Fe N6 O5, C H4 O'
_chemical_formula_sum            'C18 H23 Fe N6 O6'
_chemical_formula_weight         475.27
_chemical_name_systematic
;
(Methanolato)(pyridine)[N^2^,N^2'^-(pyridine-2,6-
diyldicarbonyl)diacetohydrazide(2-)]iron(III) methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                83.518(3)
_cell_angle_beta                 85.924(3)
_cell_angle_gamma                77.176(2)
_cell_formula_units_Z            2
_cell_length_a                   8.258(10)
_cell_length_b                   10.64(14)
_cell_length_c                   12.448(18)
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.102
_cell_measurement_theta_min      2.436
_cell_volume                     1058(14)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5507
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.8457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2647
_reflns_number_total             3658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2566.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1058.4(2)
_cod_database_code               2217169
_cod_database_fobs_code          2217169