Photoinduced Release of Zn2+ with ZinCleav- 1: a Nitrobenzyl-Based Caged Complex
H. M. Dhammika Bandara; Daniel P. Kennedy; Elif Akin; Christopher D. Incarvito; Shawn C. Burdette; Inorganic Chemistry 48 (2009) 8445–8455; doi:10.1021/ic901062n

data_4303079
_publ_section_title
;
Photoinduced Release of Zn2+ with ZinCleav- 1: a Nitrobenzyl-Based Caged
Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8445
_journal_page_last               8455
_journal_paper_doi               10.1021/ic901062n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C16 H22 N6 O6 Zn '
_chemical_formula_sum            'C16 H22 N6 O6 Zn'
_chemical_formula_weight         459.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.9123(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.6057(2)
_cell_length_b                   15.3221(4)
_cell_length_c                   14.2571(4)
_cell_measurement_reflns_used    8190
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      65.1
_cell_measurement_theta_min      6.5
_cell_volume                     1875.52(8)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.081
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12725
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3122
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                1804
_reflns_number_total             3122
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic901062n_si_002.cif
_cod_data_source_block           '_sb02'
_cod_original_cell_volume        1875.53(9)
_cod_original_formula_sum        'C16 H22 N6 O6 Zn '
_cod_database_code               4303079