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_7204310
_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         'C H Cl3, C61 H63 N5 Zn'
_chemical_formula_sum            'C62 H64 Cl3 N5 Zn'
_chemical_formula_weight         1050.97
_chemical_melting_point          ?
_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
_audit_creation_date             99-26-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 111.46(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.839(3)
_cell_length_b                   19.805(5)
_cell_length_c                   18.687(4)
_cell_measurement_reflns_used    24767
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     5456(2)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24767
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' purple '
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             2210.69
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2535
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8334
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.003644
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.0692
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8334
_reflns_number_total             11180
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b109915a.txt
_cod_data_source_block           str53
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        5455.6(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7204310