Fusion and planarization of a quinoidal porphyrin dimerElectronic supplementary information (ESI) available: synthetic procedures. See http://www.rsc.org/suppdata/cc/b2/b204265g/
Blake, Iain M.; Krivokapic, Alexander; Katterle, Martin; Anderson, Harry L.; Chemical Communications  (2002) 1662–; doi:10.1039/b204265g

data_7114168
_publ_section_title
;
 Fusion and planarization of a quinoidal porphyrin dimerElectronic
 supplementary information (ESI) available: synthetic procedures. See
 http://www.rsc.org/suppdata/cc/b2/b204265g/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1662
_journal_paper_doi               10.1039/b204265g
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C116 H114 Cl12 N14 Zn2 '
_chemical_formula_sum            'C116 H114 Cl12 N14 Zn2'
_chemical_formula_weight         2260.45
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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             02-25-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                82.9828(7)
_cell_angle_beta                 73.3295(7)
_cell_angle_gamma                63.312(1)
_cell_formula_units_Z            1
_cell_length_a                   14.4288(3)
_cell_length_b                   15.0483(3)
_cell_length_c                   15.3810(4)
_cell_measurement_reflns_used    8266
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2858.37(11)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16926
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1165.131
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0480
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         6723
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000946
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
1.57    0.739     1.15
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0645
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6723
_reflns_number_total             10015
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b204265g.txt
_cod_data_source_block           structure_2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2858.39(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C116 H114 Cl12 N14 Zn2 '
_cod_database_code               7114168