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_4332271
_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            'C102.25 H99.5 N13.1 O2.25 Zn'
_chemical_formula_weight         1613.22
_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                97.654(16)
_cell_angle_beta                 100.365(10)
_cell_angle_gamma                112.803(14)
_cell_formula_units_Z            2
_cell_length_a                   14.4592(19)
_cell_length_b                   18.004(4)
_cell_length_c                   19.772(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.9733
_cell_measurement_theta_min      3.1673
_cell_volume                     4549.0(14)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41945
_diffrn_reflns_theta_full        71.18
_diffrn_reflns_theta_max         71.18
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.99308
_exptl_absorpt_correction_T_min  0.94041
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin platy needles'
_exptl_crystal_F_000             1705
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         16882
_refine_ls_number_restraints     1456
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.2366
_refine_ls_R_factor_gt           0.1486
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3432
_refine_ls_wR_factor_ref         0.4132
_reflns_number_gt                8763
_reflns_number_total             16882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060176nsup1.cif
_cod_data_source_block           Compound_14b
_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_cell_volume        4549.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C102.25 H99.50 N13.10 O2.25 Zn'
_cod_database_code               4332271