Overview and New Insights into the Thiol Reactivity of Coordinated NO in {MNO}(6/7/8) (M = Fe, Co) Complexes.
Rhine, Melody A.; Sanders, Brian C.; Patra, Ashis K.; Harrop, Todd C.; Inorganic chemistry 54 (2015) 9351–9366; doi:10.1021/acs.inorgchem.5b00883

data_4343371
_publ_section_title
;
 Overview and New Insights into the Thiol Reactivity of Coordinated NO in
 {MNO}(6/7/8) (M = Fe, Co) Complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9351
_journal_page_last               9366
_journal_paper_doi               10.1021/acs.inorgchem.5b00883
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C16 H19 Cl Co0.5 Fe N2 O2 S'
_chemical_formula_weight         424.16
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4653(9)
_cell_length_b                   9.9427(8)
_cell_length_c                   16.2307(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.33
_cell_measurement_theta_min      2.14
_cell_volume                     1849.0(3)
_computing_cell_refinement       'Bruker APEX II V2008.6-1'
_computing_data_collection       'Bruker APEX II V2008.6-1'
_computing_data_reduction        'Bruker APEX II V2008.6-1'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker APEX II V2008.6-1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32159
_diffrn_reflns_theta_full        33.33
_diffrn_reflns_theta_max         33.33
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.8884
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.4727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5093
_reflns_number_total             6838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00883_si_002.cif
_cod_data_source_block           rRRE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343371--4343372.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C16 H19 Cl Co0.50 Fe N2 O2 S'
_cod_database_code               4343371