Synthesis, Structural Characterization, and Properties of Aluminum (III)meso-Tetraphenylporphyrin Complexes Axially Bonded to Phosphinate Anions
Richeter, Sébastien; Thion, Julien; van der Lee, Arie; Leclercq, Dominique; Inorganic Chemistry 45 (2006) 10049–10051; doi:10.1021/ic0617801

data_4333198
_publ_section_title
;
 Synthesis, Structural Characterization, and Properties of Aluminum
 (III)meso-Tetraphenylporphyrin Complexes Axially Bonded to Phosphinate
 Anions
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10049
_journal_page_last               10051
_journal_paper_doi               10.1021/ic0617801
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C58 H44 Al1 N4 O3 P1'
_chemical_formula_sum            'C58 H44 Al N4 O3 P'
_chemical_formula_weight         902.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-04-15
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 111.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8820(4)
_cell_length_b                   26.0619(7)
_cell_length_c                   15.0590(4)
_cell_measurement_reflns_used    4563
_cell_measurement_temperature    173
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     4715.2(7)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87791
_diffrn_reflns_theta_full        30.412
_diffrn_reflns_theta_max         32.354
_diffrn_reflns_theta_min         2.950
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al., 1968)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3294
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.000050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + 0.00 + 0.08P] 
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1761
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1017
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2592
_reflns_number_total             15579
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.600(2)
_oxford_structure_analysis_title 'sra007a in P 21/c'
_cod_data_source_file            ic0617801sup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_original_formula_sum        'C58 H44 Al1 N4 O3 P1'
_cod_database_code               4333198