Dynamics of NO Motion in Solid-State [Co(tetraphenylporphinato)(NO)]
Laura M. Grande; Bruce C. Noll; Allen G. Oliver; W. Robert Scheidt; Inorganic Chemistry 49 (2010) 6552–6557; doi:10.1021/ic1003462

data_4316037
_publ_section_title
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 Dynamics of NO Motion in Solid-State [Co(tetraphenylporphinato)(NO)]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6552
_journal_page_last               6557
_journal_paper_doi               10.1021/ic1003462
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C44 H28 Co N5 O'
_chemical_formula_sum            'C44 H28 Co N5 O'
_chemical_formula_weight         701.64
_chemical_melting_point          ?
_chemical_name_common            '[Co(TPP)(NO)]'
_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-97
_cell_angle_alpha                80.67(3)
_cell_angle_beta                 64.64(3)
_cell_angle_gamma                65.97(3)
_cell_formula_units_Z            1
_cell_length_a                   9.785(2)
_cell_length_b                   10.260(2)
_cell_length_c                   10.622(2)
_cell_measurement_reflns_used    8398
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.801
_cell_measurement_theta_min      2.154
_cell_volume                     880.0(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker x8 Apex II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41921
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G.M. (2008) TWINABS v.2008/2. University of G\"ottingen.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramid'
_exptl_crystal_F_000             362
_exptl_crystal_recrystallization_method
'diffusion of methanol into chloroform solution'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.081
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.771
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                2992
_reflns_number_total             3576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1003462_si_002_3.cif
_cod_data_source_block           lmg015190t5redone190KCoTPPNO
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z 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 
;
_cod_original_cell_volume        880.0(3)
_cod_database_code               4316037