FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads.
Moravec, Davis B.; Hopkins, Michael D.; The journal of physical chemistry. A 117 (2013) 1744–1755; doi:10.1021/jp312421d

data_1508922
_publ_section_title
;
 FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in
 Self-Assembled Dyads.
;
_journal_issue                   8
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1021/jp312421d
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C74 H72 Cl N O2 P4 W'
_chemical_formula_weight         1350.51
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                90.302(10)
_cell_angle_beta                 92.637(12)
_cell_angle_gamma                103.190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.887(6)
_cell_length_b                   12.071(7)
_cell_length_c                   26.395(15)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      1.73
_cell_volume                     3063(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36763
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         14700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                8474
_reflns_number_total             14700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp312421d_si_002.cif
_cod_data_source_block           davis03s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508922