Tilt/Asymmetry in Nitrosyl Metalloporphyrin Complexes: The Cobalt Case
Mary K. Ellison; W. Robert Scheidt; Inorganic Chemistry 37 (1998) 382–383; doi:10.1021/ic971109j

data_4322639
_publ_section_title
;
 Tilt/Asymmetry in Nitrosyl Metalloporphyrin Complexes: The Cobalt Case
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              382
_journal_page_last               383
_journal_paper_doi               10.1021/ic971109j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C36 H44 Co N5 O'
_chemical_formula_weight         621.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.911(7)
_cell_angle_beta                 89.476(3)
_cell_angle_gamma                80.320(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4367(2)
_cell_length_b                   10.5464(5)
_cell_length_c                   13.9985(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     1495.06(11)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES Messerschmitt & Plugrath, 1987)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44012
_diffrn_reflns_theta_max         44.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        'no measurable crystal decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'DARK PURPLE'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'RECTANGULAR PLATE'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
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_refine_diff_density_min
;
-1.156 (The closest atom is Co1 at 0.65\%A.)
;
_refine_diff_density_rms         0.091
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_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_obs          0.0507
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1249
_refine_ls_wR_factor_obs         0.1145
_reflns_number_observed          16165
_reflns_number_total             20588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971109j.cif
_cod_data_source_block           sd:cooepno
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'REFDELF' changed to 'refdelf'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.6534P] 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^)+(0.0509P)^2^+0.6534P] 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        1495.06(10)
_cod_database_code               4322639