Porphyrazines as Molecular Scaffolds: Flexible Syntheses of Novel Multimetallic Complexes
Goslinski, Tomasz; Zhong, Chang; Fuchter, Matthew J.; Stern, Charlotte L.; White, Andrew J. P.; Barrett, Anthony G. M.; Hoffman, Brian M.; Inorganic Chemistry 45 (2006) 3686–3694; doi:10.1021/ic060176n

data_4332267
_publ_section_title
;
 Porphyrazines as Molecular Scaffolds:&#x00A0; Flexible Syntheses of Novel
 Multimetallic Complexes
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3686
_journal_page_last               3694
_journal_paper_doi               10.1021/ic060176n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C83.75 H99 N10 O2.75 Se Zn'
_chemical_formula_weight         1434.06
_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                80.101(12)
_cell_angle_beta                 82.475(13)
_cell_angle_gamma                86.301(12)
_cell_formula_units_Z            4
_cell_length_a                   14.884(2)
_cell_length_b                   18.786(3)
_cell_length_c                   29.167(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.0336
_cell_measurement_theta_min      3.0966
_cell_volume                     7957(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71401
_diffrn_reflns_theta_full        71.24
_diffrn_reflns_theta_max         71.24
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.95786
_exptl_absorpt_correction_T_min  0.75873
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            'V. dark'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             3030
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1887
_refine_ls_number_reflns         29473
_refine_ls_number_restraints     914
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.3059
_refine_ls_R_factor_gt           0.1378
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3317
_refine_ls_wR_factor_ref         0.4499
_reflns_number_gt                9494
_reflns_number_total             29473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060176nsup1.cif
_cod_data_source_block           Compound_3b
_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               4332267