Bis(isonicotinato)iron(II): a rare, neutral three-dimensional iron coordination polymer
Xiong, Ren-Gen; Wilson, Scott R.; Lin, Wenbin; Journal of the Chemical Society, Dalton Transactions  (1998) 4089–; doi:10.1039/a806499g

data_7027072
_publ_section_title
;
 Bis(isonicotinato)iron(II): a rare, neutral three-dimensional iron
 coordination polymer
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4089
_journal_paper_doi               10.1039/a806499g
_journal_year                    1998
_chemical_formula_sum            'C12 H8 Fe N2 O4'
_chemical_formula_weight         300.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.95440(10)
_cell_length_b                   13.2443(2)
_cell_length_c                   10.49830(10)
_cell_measurement_temperature    198(2)
_cell_volume                     674.837(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7105
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.127
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.190
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+1.7888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1810
_refine_ls_wR_factor_obs         0.1628
_reflns_number_observed          5981
_reflns_number_total             7105
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806499gsup1.cif
_cod_data_source_block           p85c_fs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+1.7888P] 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^)+(0.0751P)^2^+1.7888P] 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        674.84(2)
_cod_database_code               7027072