Tetraaquabis(4-pyridinecarboxylato-<i>N</i>)iron(II)
Liu, Qun; Wei, Yongge; Wang, Wei; Zhang, Shiwei; Acta Crystallographica Section C 55 (1999) IUC9900127–; doi:10.1107/S0108270199098741

data_2009069
_publ_section_title
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 Tetraaquabis(4-pyridinecarboxylato-<i>N</i>)iron(II)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900127
_journal_paper_doi               10.1107/S0108270199098741
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C6 H4 N O2)2 (H2 O)4]'
_chemical_formula_structural     '[Fe (C6 H4 N O2)2 (H2 O)4]'
_chemical_formula_sum            'C12 H16 Fe N2 O8'
_chemical_formula_weight         372.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.62(3)
_cell_angle_beta                 104.58(3)
_cell_angle_gamma                113.44(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3490(10)
_cell_length_b                   6.9360(10)
_cell_length_c                   9.282(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     353.80(17)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics
;
;
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       2\q
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2216
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            orange--yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block'
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.1022P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1889
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0179.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.1022P] 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^)+(0.0405P)^2^+0.1022P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        353.80(11)
_cod_database_code               2009069