Diaqua(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)iron(II)
Fan, Guang; Sun, Jia-Juan; Zhang, Jun-Cai; Ma, Zhan-Ying; Gao, Sheng-Li; Acta Crystallographica Section E 65 (2009) m107–; doi:10.1107/S1600536808042529

data_2220595
_publ_section_title
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 Diaqua(5-methylpyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)iron(II)
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_journal_coeditor_code           NG2527
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m107
_journal_paper_doi               10.1107/S1600536808042529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C6 H5 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Fe N4 O6'
_chemical_formula_sum            'C12 H14 Fe N4 O6'
_chemical_formula_weight         366.12
_chemical_name_systematic
;
Diaqua(5-methylpyrazine-2-carboxylato-k^2^<i>N</i>^1^,<i>O</i>)iron(II)
;
_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                103.851(2)
_cell_angle_beta                 91.0790(10)
_cell_angle_gamma                108.340(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0680(10)
_cell_length_b                   6.4010(10)
_cell_length_c                   12.3810(12)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      3.408
_cell_volume                     368.22(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1916
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1061
_reflns_number_total             1260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2527.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_database_code               2220595
_cod_database_fobs_code          2220595