FerriCast: A Macrocyclic Photocage for Fe3+
Daniel P. Kennedy; Christopher D. Incarvito; Shawn C. Burdette; Inorganic Chemistry 49 (2010) 916–923; doi:10.1021/ic901182c

data_4314625
_publ_section_title
;
 FerriCast: A Macrocyclic Photocage for Fe3+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              916
_journal_page_last               923
_journal_paper_doi               10.1021/ic901182c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C14 H21 Cl3 Cu2 N O S2 '
_chemical_formula_sum            'C14 H21 Cl3 Cu2 N O S2'
_chemical_formula_weight         516.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.5117(14)
_cell_angle_beta                 79.6174(15)
_cell_angle_gamma                81.6212(15)
_cell_formula_units_Z            2
_cell_length_a                   8.60035(18)
_cell_length_b                   10.2079(2)
_cell_length_c                   12.2655(3)
_cell_measurement_reflns_used    10993
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      6.8
_cell_volume                     968.15(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13221
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             522.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3250
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2732
_reflns_number_total             3250
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic901182c_si_002.cif
_cod_data_source_block           '_sb03'
_cod_original_formula_sum        'C14 H21 Cl3 Cu2 N O S2 '
_cod_database_code               4314625