Coordination Polymers Based on Aluminum(III) Porphyrins
Gregory J. E. Davidson; Laura A. Lane; Paul R. Raithby; John E. Warren; Carol V. Robinson; Jeremy K. M. Sanders; Inorganic Chemistry 47 (2008) 8721–8726; doi:10.1021/ic800587y

data_4305610
_publ_contact_author_address
;Department of Chemistry
University of Bath
Bath BA2 7 AY
;
_publ_contact_author_email       p.r.raithby@bath.ac.uk
_publ_contact_author_fax         '01225 386231'
_publ_contact_author_name        'Professor P R Raithby'
_publ_contact_author_phone       '01225 383183'
_publ_section_title
;
Coordination Polymers Based on Aluminum(III) Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8721
_journal_page_last               8726
_journal_paper_doi               10.1021/ic800587y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C93 H121.25 Al Cl1.5 N5 O2.5'
_chemical_formula_weight         1403.46
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.590(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6254(11)
_cell_length_b                   27.6834(15)
_cell_length_c                   16.7274(9)
_cell_measurement_reflns_used    68119
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      3.46
_cell_volume                     9084.5(9)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et. al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'omega scans, narrow slicing'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Station 9.8 at the SRS'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69040
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68119
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   Semi-Empirical
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3091
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.170
_refine_diff_density_min         -3.511
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         15398
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4063
_refine_ls_wR_factor_ref         0.4396
_reflns_number_gt                10851
_reflns_number_total             15398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800587y_si_003.cif
_cod_data_source_block           1-Nic
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C93 H121.25 Al Cl1.50 N5 O2.50'
_cod_database_code               4305610