Intramolecular [2 + 2] Photodimerization Achieved in the Solid State via Coordination-Driven Self-Assembly.
Laird, Rebecca C.; Sinnwell, Michael A.; Nguyen, Nam P.; Swenson, Dale C.; Mariappan, S. V. Santhana; MacGillivray, Leonard R.; Organic letters 17 (2015) 3233–3235; doi:10.1021/acs.orglett.5b00527

data_1520558
_publ_section_title
;
 Intramolecular [2 + 2] Photodimerization Achieved in the Solid State via
 Coordination-Driven Self-Assembly.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3233
_journal_page_last               3235
_journal_paper_doi               10.1021/acs.orglett.5b00527
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C50 H36 Ag2 F6 N4 O6 S2'
_chemical_formula_weight         1182.68
_chemical_name_common            'Ag triflate DEPN'
_chemical_name_systematic
; 
 Silver trifluoromethanesulfonate 1,8-bis[(E)-2-(4-pyridyl)ethenyl] naphthalene 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.430(5)
_cell_angle_beta                 98.185(5)
_cell_angle_gamma                97.328(5)
_cell_formula_units_Z            1
_cell_length_a                   10.3809(11)
_cell_length_b                   10.9748(11)
_cell_length_c                   11.0438(12)
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     1153.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinwski & Minor, 1997)'
_computing_data_collection       'CCD phi and omega scans'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinwski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinwski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3513
_reflns_number_total             4053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b00527_si_002.cif
_cod_data_source_block           mcg12120
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520555--1520560.cif.
;
_cod_original_sg_symbol_H-M      ' P-1 '
_cod_database_code               1520558