Engineering conjugation in para-phenylene-bridged porphyrin tapes
Pawlicki, Miłosz; Morisue, Mitsuhiko; Davis, Nicola K. S.; McLean, Daniel G.; Haley, Joy E.; Beuerman, Erich; Drobizhev, Mikhail; Rebane, Aleksander; Thompson, Amber L.; Pascu, Sofia I.; Accorsi, Gianluca; Armaroli, Nicola; Anderson, Harry L.; Chemical Science 3 (2012) 1541–; doi:10.1039/c2sc00023g

data_1515216
_publ_section_title
;
 Engineering conjugation in para-phenylene-bridged porphyrin tapes
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1541
_journal_paper_doi               10.1039/c2sc00023g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C122 H124 Br2 Cl12 N8 O4 Zn2'
_chemical_formula_sum            'C122 H124 Br2 Cl12 N8 O4 Zn2'
_chemical_formula_weight         2482.27
_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             10-05-05
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                82.820(30)
_cell_angle_beta                 84.350(30)
_cell_angle_gamma                82.950(30)
_cell_formula_units_Z            1
_cell_length_a                   10.3370(20)
_cell_length_b                   15.4310(30)
_cell_length_c                   19.6110(40)
_cell_measurement_reflns_used    18383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3069.2(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         5.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.038614
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.14 0.718 1.38
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1725
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1167
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5843
_reflns_number_total             11702
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2979(10)
_oxford_structure_analysis_title dimer_1
_cod_data_source_file            c2sc00023g.txt
_cod_data_source_block           3a
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               1515216