N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes of a Sterically Hindered Benzoate Ligand
John R. Hagadorn; Lawrence Que,; William B. Tolman; Inorganic Chemistry 39 (2000) 6086–6090; doi:10.1021/ic000531o

data_4321691
_publ_section_title
;
 N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes
 of a Sterically Hindered Benzoate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6086
_journal_page_last               6090
_journal_paper_doi               10.1021/ic000531o
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'John R. Hagadorn'
_chemical_formula_sum            'C62 H64 Fe N2 O4'
_chemical_formula_weight         957.00
_chemical_name_common            L2Fe(2Pic)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 104.7500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.85690(10)
_cell_length_b                   48.6803(4)
_cell_length_c                   18.2735(2)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1
_cell_volume                     11920.33(19)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65244
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.230
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         20759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.230
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_obs          0.0892
_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^)+(0.0561P)^2^+12.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1860
_refine_ls_wR_factor_obs         0.1591
_reflns_number_observed          10934
_reflns_number_total             20759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000531o_5.cif
_cod_data_source_block           98320
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+12.0899P] 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^)+(0.0561P)^2^+12.0899P] where P=(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        11920.3(2)
_cod_database_code               4321691