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_1515217
_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         'C126 H120 N10 O2 Zn2, 2(C7 H16), 2(C5 H5 N)'
_chemical_formula_sum            'C150 H162 N12 O2 Zn2'
_chemical_formula_weight         2295.77
_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             10-11-22
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                82.891(6)
_cell_angle_beta                 87.456(5)
_cell_angle_gamma                76.474(5)
_cell_formula_units_Z            1
_cell_length_a                   11.998(2)
_cell_length_b                   14.379(3)
_cell_length_c                   19.482(4)
_cell_measurement_reflns_used    7280
_cell_measurement_temperature    150
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     3242.3(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
scan:
Number of images: 175
Slice: -60.0000 - 115.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 0.0000
Phi: 0.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 0.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 120.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 240.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 0.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 120.0000
XTD: 59.6251
2theta: 30.0507
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 240.0000
XTD: 59.6251
2theta: 30.0507

;
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.030288
_diffrn_orient_matrix_UB_12      0.017128
_diffrn_orient_matrix_UB_13      -0.078356
_diffrn_orient_matrix_UB_21      0.068789
_diffrn_orient_matrix_UB_22      0.020981
_diffrn_orient_matrix_UB_23      -0.003848
_diffrn_orient_matrix_UB_31      0.008025
_diffrn_orient_matrix_UB_32      -0.049426
_diffrn_orient_matrix_UB_33      -0.013001
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71371
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         31.826
_diffrn_reflns_theta_min         1.021
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            metallic_dark_green
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1222.000
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.0066674
_refine_ls_shift/su_mean         0.0001337
_refine_ls_structure_factor_coef Fsqd
_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:
10.9 14.7 6.49 1.19
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1331
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1331
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                9221
_reflns_number_total             21647
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.81
_oxford_diffrn_Wilson_scale      21.31
_oxford_refine_ls_r_factor_ref   0.0850
_oxford_refine_ls_scale          0.21361(12)
_oxford_reflns_number_all        10661
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title DIA0115b
_cod_data_source_file            c2sc00023g.txt
_cod_data_source_block           5-(C5H5N)2-2(C7H16)-2(C5H5N)
_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        3242.4(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1515217