Cofacial porphyrin-ferrocene dyads and a new class of conjugated porphyrin.
Cammidge, Andrew N.; Scaife, Peter J.; Berber, Gûlen; Hughes, David L.; Organic letters 7 (2005) 3413–3416; doi:10.1021/ol050962g

data_1506605
_publ_section_title
;
 Cofacial porphyrin-ferrocene dyads and a new class of conjugated
 porphyrin.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3413
_journal_page_last               3416
_journal_paper_doi               10.1021/ol050962g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C57 H38 N4 Zn'
_chemical_formula_structural     '[Zn (Ph3RPor)]'
_chemical_formula_sum            'C57 H38 N4 Zn'
_chemical_formula_weight         844.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 92.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1517(4)
_cell_length_b                   11.8995(3)
_cell_length_c                   24.3178(5)
_cell_measurement_temperature    140(1)
_cell_volume                     4090.23(18)
_computing_cell_refinement       'Bruker SMART (2003)'
_computing_data_collection       'Bruker SMART (2003)'
_computing_data_reduction        'Bruker SAINT (2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX I'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_collimation    'double pin-hole collimator'
_diffrn_radiation_monochromator
'horizontally or vertically mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24163
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'sealed tube'
_diffrn_source_current           40
_diffrn_source_power             2000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+4.3884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                6730
_reflns_number_total             8387
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ol050962gsi20050429_073318.cif
_cod_data_source_block           peters1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               1506605