The synthesis of isostructural Mo2+ porphyrin and N-confused porphyrin complexes
Harvey, John D.; Shaw, Janet L.; Herrick, Richard S.; Ziegler, Christopher J.; Chemical Communications  (2005) 4663–4665; doi:10.1039/b508913a

data_7111495
_publ_section_title
;
 The synthesis of isostructural Mo2+ porphyrin and N-confused porphyrin
 complexes
;
_journal_issue                   37
_journal_name_full               'Chemical Communications'
_journal_page_first              4663
_journal_page_last               4665
_journal_paper_doi               10.1039/b508913a
_journal_year                    2005
_chemical_formula_sum            'C61 H58 Mo N6'
_chemical_formula_weight         971.07
_chemical_name_common
;
(5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)
(bispiperidine)molybdenum(ii)
;
_chemical_name_systematic
;
(5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)
(bispiperidine)molybdenum(II)
;
_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                112.359(3)
_cell_angle_beta                 94.035(3)
_cell_angle_gamma                103.615(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8887(18)
_cell_length_b                   11.630(2)
_cell_length_c                   11.910(2)
_cell_measurement_reflns_used    5062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.47
_cell_volume                     1211.5(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10658
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0564P)^2^+0.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5107
_reflns_number_total             5580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508913asup1.cif
_cod_data_source_block           Mo(NCTPP)(pip)2
_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_database_code               7111495