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_4332273
_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            'C51 H59 Cl Cu Fe N11 O2'
_chemical_formula_weight         1012.93
_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                91.961(18)
_cell_angle_beta                 108.348(12)
_cell_angle_gamma                106.412(14)
_cell_formula_units_Z            2
_cell_length_a                   10.7996(15)
_cell_length_b                   15.203(3)
_cell_length_c                   16.414(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.8965
_cell_measurement_theta_min      3.0558
_cell_volume                     2431.2(7)
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23912
_diffrn_reflns_theta_full        71.10
_diffrn_reflns_theta_max         71.10
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_T_max  0.94132
_exptl_absorpt_correction_T_min  0.55545
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            'V. dark'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                4943
_reflns_number_total             9014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060176nsup1.cif
_cod_data_source_block           Compound_20
_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        2431.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332273