Making conjugated connections to porphyrins: a comparison of alkyne, alkene, imine and azo links
Screen, Thomas E. O.; Blake, Iain M.; Rees, Leigh H.; Clegg, William; Borwick, Simon J.; Anderson, Harry L.; Journal of the Chemical Society, Perkin Transactions 1  (2002) 320–; doi:10.1039/b109915a

data_7204308
_publ_section_title
;
 Making conjugated connections to porphyrins: a comparison of alkyne,
 alkene, imine and azo links
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              320
_journal_paper_doi               10.1039/b109915a
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C69 H68 N7 Si1 Zn1 '
_chemical_formula_sum            'C69 H68 N7 Si Zn'
_chemical_formula_weight         1088.82
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-24-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                95.685(3)
_cell_angle_beta                 95.402(2)
_cell_angle_gamma                104.110(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3930(7)
_cell_length_b                   13.4790(5)
_cell_length_c                   17.9480(9)
_cell_measurement_reflns_used    28769
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3103.3(3)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
Xpress Data collection (MAC Science, 1989)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et all 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et all 2001)
;
_computing_structure_solution
;
STRUCTURE SOLUTION
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
;
Enraf-Nonius DIP2000
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11907
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1150.698
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         6181
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.069509
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
3.38    -.838     2.71    -.530
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0659
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6181
_reflns_number_total             11907
_reflns_threshold_expression     >7.00\s(I)
_cod_data_source_file            b109915a.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3103.3
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C69 H68 N7 Si1 Zn1 '
_cod_database_code               7204308