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_1515220
_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
'2(C116 H117 Br N8 O2 Zn2), C H Cl3, 3(C H4 O), H2 O'
_chemical_formula_sum            'C236 H235 Br2 Cl3 N16 O8 Zn4'
_chemical_formula_weight         3951.13
_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             10-01-13
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                98.915(1)
_cell_angle_beta                 98.974(1)
_cell_angle_gamma                93.126(1)
_cell_formula_units_Z            1
_cell_length_a                   15.4354(8)
_cell_length_b                   16.6155(9)
_cell_length_c                   21.9618(12)
_cell_measurement_reflns_used    62260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     5478.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    Sir2000
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69430
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62260
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.727
_diffrn_reflns_theta_min         1.216
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Correction applied by SADABS - note that the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.01
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0451
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         17394
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.007711
_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:
1.18 1.03 0.731
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1069
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                17394
_reflns_number_total             32269
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1459(3)
_oxford_structure_analysis_title 'ox120 in P-1'
_cod_data_source_file            c2sc00023g.txt
_cod_data_source_block           10
_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_original_formula_sum        'C236 H235 Br2 Cl3 N16 O8 Zn4 '
_cod_database_code               1515220