CORM-EDE1: A Highly Water-Soluble and Nontoxic Manganese-Based photoCORM with a Biogenic Ligand Sphere.
Mede, Ralf; Klein, Moritz; Claus, Ralf A.; Krieck, Sven; Quickert, Stefanie; Görls, Helmar; Neugebauer, Ute; Schmitt, Michael; Gessner, Guido; Heinemann, Stefan H.; Popp, Jürgen; Bauer, Michael; Westerhausen, Matthias; Inorganic chemistry 55 (2016) 104–113; doi:10.1021/acs.inorgchem.5b01904

data_4346660
_publ_section_title
;
 CORM-EDE1: A Highly Water-Soluble and Nontoxic Manganese-Based photoCORM
 with a Biogenic Ligand Sphere.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              104
_journal_page_last               113
_journal_paper_doi               10.1021/acs.inorgchem.5b01904
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C14 H14 Mn2 O8 S2'
_chemical_formula_sum            'C14 H14 Mn2 O8 S2'
_chemical_formula_weight         484.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.714(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4275(1)
_cell_length_b                   10.7512(2)
_cell_length_c                   10.5321(2)
_cell_measurement_temperature    133(2)
_cell_volume                     951.04(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7308
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                2117
_reflns_number_total             2162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01904_si_001.cif
_cod_data_source_block           FO5283
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346660
_publcif_datablock.id            {bb408f88-2cd2-4343-8085-0b38771286bc}