<i>catena</i>-Poly[[(2,2'-bipyridine)iron(II)]-μ-oxalato]
Fun, Hoong-Kun; Shanmuga Sundara Raj, S.; Fang, Xia; Zheng, Li-Min; Xin, Xin-Quan; Acta Crystallographica Section C 55 (1999) 903–905; doi:10.1107/S0108270199001924

data_2008603
_publ_section_title
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 <i>catena</i>-Poly[[(2,2'-bipyridine)iron(II)]-\m-oxalato]
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              903
_journal_page_last               905
_journal_paper_doi               10.1107/S0108270199001924
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C2 O4) (C10 H8 N2)]'
_chemical_formula_moiety         'Fe(C2 O4)(C10 H8 N2)'
_chemical_formula_sum            'C12 H8 Fe N2 O4'
_chemical_formula_weight         300.05
_chemical_name_systematic
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\m-oxalato-O,O',O'', O''')(2,2'-bipyridine-N,N')Fe(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3229(3)
_cell_length_b                   9.25360(10)
_cell_length_c                   14.0823(4)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      2.89
_cell_volume                     1214.89(5)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996c)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.069
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8714
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.312
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.130
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0117P)^2^+0.1653P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          1977
_reflns_number_total             3391
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1041.cif
_cod_data_source_block           zlm4m
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0117P)^2^+0.1653P] 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^)+(0.0117P)^2^+0.1653P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008603