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_4305611
_publ_contact_author_address
;Department of Chemistry
University of Bath
Bath BA2 7AY
UK
;
_publ_contact_author_email       p.r.raithby@bath.ac.uk
_publ_contact_author_fax         '01225 386231'
_publ_contact_author_name        'Prof 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            'C166.75 H195.75 Al2 Cl7.25 N10 O4'
_chemical_formula_weight         2696.58
_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
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_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-11-18T10:14:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4641(11)
_cell_length_b                   30.555(2)
_cell_length_c                   35.228(2)
_cell_measurement_reflns_used    65054
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      3.42
_cell_volume                     17721.8(19)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et. al., 2004)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD Diffractometer'
_diffrn_measurement_method       'Omega scans, narrow slicing'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           'Synchrotron, Station 9.8 at the SRS'
_diffrn_radiation_wavelength     0.6904
_diffrn_reflns_av_R_equivalents  0.1076
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65054
_diffrn_reflns_theta_full        20.35
_diffrn_reflns_theta_max         20.35
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.175
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_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX2 Bruker (2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5790
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
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_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         18829
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_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1972P)^2^+89.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3706
_refine_ls_wR_factor_ref         0.3912
_reflns_number_gt                13014
_reflns_number_total             18829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800587y_si_004.cif
_cod_data_source_block           1-Isonic
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_cell_volume        17722(2)
_cod_database_code               4305611