Models for Verdoheme Hydrolysis. Paramagnetic Products from the Ring Opening of Verdohemes, 5-Oxaporphyrin Complexes of Iron(II), with Methoxide Ion
Richard Koerner; Lechosoław Latos-Grażyński; Alan L. Balch; Journal of the American Chemical Society 120 (1998) 9246–9255; doi:10.1021/ja980558v

data_4116924
_publ_section_title
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 Models for Verdoheme Hydrolysis. Paramagnetic Products from the Ring
 Opening of Verdohemes, 5-Oxaporphyrin Complexes of Iron(II), with
 Methoxide Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9246
_journal_page_last               9255
_journal_paper_doi               10.1021/ja980558v
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C36 H46 Fe N4 O2'
_chemical_formula_weight         622.62
_chemical_name_common            Fe^II^(OEB-OCH~3~)-meso-d~3~
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.477(6)
_cell_length_b                   13.836(6)
_cell_length_c                   17.128(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      4.1
_cell_volume                     3191(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL-97'
_computing_molecular_graphics    'Siemens SHELXTL-97'
_computing_publication_material  'Siemens SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'Nickel Foil'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4643
_diffrn_reflns_theta_max         56.35
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_obs          0.0637
_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^)+(0.0511P)^2^+0.9326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1581
_refine_ls_wR_factor_obs         0.1190
_reflns_number_observed          2682
_reflns_number_total             4207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980558v.cif
_cod_data_source_block           rk12
_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^)+(0.0511P)^2^+0.9326P] 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^)+(0.0511P)^2^+0.9326P] 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_original_cell_volume        3190.8(21)
_cod_database_code               4116924