Synthesis, characterization and molecular structures of six-coordinate manganese nitrosyl porphyrinsElectronic supplementary information (ESI) available: Molecular structure of (TTP)Mn(NO)(1-MeIm). See http://www.rsc.org/suppdata/dt/b3/b308143p/
Zahran, Zaki N.; Lee, Jonghyuk; Alguindigue, Susan S.; Khan, Masood A.; Richter-Addo, George B.; Dalton Transactions  (2004) 44–50; doi:10.1039/b308143p

data_7026970
_publ_section_title
;
 Synthesis, characterization and molecular structures of six-coordinate
 manganese nitrosyl porphyrinsElectronic supplementary information (ESI)
 available: Molecular structure of (TTP)Mn(NO)(1-MeIm). See
 http://www.rsc.org/suppdata/dt/b3/b308143p/
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              44
_journal_page_last               50
_journal_paper_doi               10.1039/b308143p
_journal_year                    2004
_chemical_formula_sum            'C49.9 H43.33 Cl0.27 Mn N5 O2.77'
_chemical_formula_weight         821.69
_chemical_name_systematic
;
?
;
_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                97.9110(10)
_cell_angle_beta                 102.9260(10)
_cell_angle_gamma                97.0580(10)
_cell_formula_units_Z            3
_cell_length_a                   11.3170(6)
_cell_length_b                   12.3768(7)
_cell_length_c                   23.0336(12)
_cell_measurement_reflns_used    7582
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.8
_cell_volume                     3074.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  '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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37158
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker(2001)SADABS,BrukerAXSInc.,Madison,WI
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13303
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+7.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                12836
_reflns_number_total             13303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308143psup1.cif
_cod_data_source_block           gr367m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49.90 H43.33 Cl0.27 Mn N5 O2.77'
_cod_database_code               7026970