Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers.
Kahlfuss, Christophe; Denis-Quanquin, Sandrine; Calin, Nathalie; Dumont, Elise; Garavelli, Marco; Royal, Guy; Cobo, Saioa; Saint-Aman, Eric; Bucher, Christophe; Journal of the American Chemical Society 138 (2016) 15234–15242; doi:10.1021/jacs.6b09311

data_4131112
_publ_section_title
;
 Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled
 Coordination Polymers.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15234
_journal_page_last               15242
_journal_paper_doi               10.1021/jacs.6b09311
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C25 H20 N4, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C25 H24 Cl2 N4 O2'
_chemical_formula_weight         483.38
_chemical_name_common            13(H2O)2(Cl)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.624(7)
_cell_angle_beta                 83.288(9)
_cell_angle_gamma                87.885(9)
_cell_formula_units_Z            2
_cell_length_a                   6.5319(8)
_cell_length_b                   11.4480(10)
_cell_length_c                   16.5428(13)
_cell_measurement_reflns_used    4775
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.6910
_cell_measurement_theta_min      3.8720
_cell_volume                     1190.0(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'SHELXLe  (Sheldrick, 2011)'
_computing_publication_material  'SHELXLe  (Sheldrick, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.9901
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16331
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.135
_diffrn_reflns_theta_min         3.986
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense bronze'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4288
_exptl_crystal_size_mid          0.1609
_exptl_crystal_size_min          0.0544
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1827P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b09311_si_003.cif
_cod_data_source_block           exp_3179
_cod_database_code               4131112
_shelxl_version_number           2013-4
_shelx_res_checksum              74836
_shelx_hkl_checksum              11905