Increasing the Dynamic Range of Metal Ion Affinity Changes in Zn2+ Photocages Using Multiple Nitrobenzyl Groups
Celina Gwizdala; Prem N. Basa; John C. MacDonald; Shawn C. Burdette; Inorganic Chemistry 52 (2013) 8483–8494; doi:10.1021/ic400465g

data_4335530
_publ_section_title
;
 Increasing the Dynamic Range of Metal Ion Affinity Changes in Zn2+
 Photocages Using Multiple Nitrobenzyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8483
_journal_page_last               8494
_journal_paper_doi               10.1021/ic400465g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C31 H29 N5 Zn, N4 O12 Zn'
_chemical_formula_sum            'C31 H29 N9 O12 Zn2'
_chemical_formula_weight         850.41
_chemical_name_common            Dipyridylzinc
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4293(3)
_cell_length_b                   15.1047(3)
_cell_length_c                   22.6113(6)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.748
_cell_measurement_theta_min      0.653
_cell_volume                     3482.93(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7597
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+7.3290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                4869
_reflns_number_total             6133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400465g_si_002.cif
_cod_data_source_block           shawn029
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H29 N9 O12 Zn2 '
_cod_database_code               4335530