Biphenyl-Strapped Diphenylporphyrins: Synthesis and Spectroscopic Characterization of a Series of Porphyrins with Ether-Linked Straps. Preliminary CO Binding Properties of Their Iron(II) Derivatives
Laurent Jaquinod; Lionel Prévot; Jean Fischer; Raymond Weiss; Inorganic Chemistry 37 (1998) 1142–1149; doi:10.1021/ic970705a

data_4322694
_publ_contact_author
;
Prof. Raymond WEISS
Laboratoire de Cristallochimie et de Chimie Structurale
Universite Louis Pasteur
4, rue Blaise Pascal
67070 Strasbourg cedex
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_publ_contact_author_email       weiss@chimie.u-strasbg.fr
_publ_contact_author_fax         '+33 03 88 41 53 63'
_publ_contact_author_phone       '+33 03 88 41 60 64'
_publ_section_title
;
 Biphenyl-Strapped Diphenylporphyrins: Synthesis and Spectroscopic
 Characterization of a Series of Porphyrins with Ether-Linked Straps.
 Preliminary CO Binding Properties of Their Iron(II) Derivatives
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1142
_journal_page_last               1149
_journal_paper_doi               10.1021/ic970705a
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         C48H36N4O3Cl3Fe
_chemical_formula_sum            'C48 H36 Cl3 Fe N4 O3'
_chemical_formula_weight         879.05
_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'
_audit_creation_date             29-04-97
_cell_angle_alpha                90
_cell_angle_beta                 106.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.164(3)
_cell_length_b                   28.977(9)
_cell_length_c                   14.283(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      19.5
_cell_volume                     4039(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       'Philips/PW1100/16 software 1976'
_computing_data_reduction        'pwredu, local program'
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Philips_PW1100
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4886
_diffrn_reflns_theta_max         52.56
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.261
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.417
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.937
_refine_ls_hydrogen_treatment    included_not_refined
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_refine_ls_number_parameters     522
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.683
_refine_ls_shift/esd_mean        0.089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.093
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3161
_reflns_number_total             4886
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic970705a.cif
_cod_data_source_block           st577
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4039(3)
_cod_original_formula_sum        C48H36N4O3Cl3Fe
_cod_database_code               4322694