Energy Transfer on Demand: Photoswitch-Directed Behavior of Metal-Porphyrin Frameworks.
Williams, Derek E.; Rietman, Joseph A.; Maier, Josef M.; Tan, Rui; Greytak, Andrew B.; Smith, Mark D.; Krause, Jeanette A.; Shustova, Natalia B.; Journal of the American Chemical Society 136 (2014) 11886–; doi:10.1021/ja505589d

data_4122460
_publ_section_title
;
 Energy Transfer on Demand: Photoswitch-Directed Behavior of
 Metal-Porphyrin Frameworks.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11886
_journal_paper_doi               10.1021/ja505589d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C25 H22 N2 S2, 0.5(C3 H6 O)'
_chemical_formula_sum            'C26.5 H25 N2 O0.5 S2'
_chemical_formula_weight         443.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3059(6)
_cell_length_b                   12.9893(7)
_cell_length_c                   17.9870(10)
_cell_measurement_reflns_used    7127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.645
_cell_measurement_theta_min      2.151
_cell_volume                     2381.3(2)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         1.941
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                2615
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505589d_si_002.cif
_cod_data_source_block           dewpyrsm
_cod_depositor_comments
'Adding full bibliography for 4122460--4122461.cif.'
_cod_original_formula_sum        'C26.50 H25 N2 O0.50 S2'
_cod_database_code               4122460
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S = C1S-C3S = C4S-C5S = C4S-C6S
 1.51 with sigma of 0.01
 C1S-O1S = C4S-O2S
 1.21 with sigma of 0.01
 C1S-C2S = C1S-C3S = C4S-C5S = C4S-C6S
 1.51 with sigma of 0.01
 C1S-O1S = C4S-O2S
 1.21 with sigma of 0.01
 C2S-C3S = C5S-C6S
 2.6 with sigma of 0.01
 C2S-C3S = C5S-C6S
 2.6 with sigma of 0.01
 O1S-C2S \\sim O1S-C3S \\sim O2S-C5S \\sim O2S-C6S
 with sigma of 0.015
3. Restrained planarity
 O1S, C1S, C2S, C3S
 with sigma of 0.1
 O2S, C4S, C5S, C6S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(C2S) = Uiso(C4S)
5. Others
 Sof(O2S)=Sof(C4S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C6S)=Sof(H6SA)=
 Sof(H6SB)=Sof(H6SC)=0.5*(1-FVAR(2))
 Sof(O1S)=Sof(C1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=Sof(C3S)=Sof(H3SA)=
 Sof(H3SB)=Sof(H3SC)=0.5*FVAR(2)
6.a Riding coordinates:
 C3S(H3SA,H3SB,H3SC)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25)
6.d Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              81932
_shelx_hkl_checksum              61632