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_4346661
_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         'C12 H21 Mn2 N3 O6 S3, 3(C4 H8 O), 2(Br)'
_chemical_formula_sum            'C24 H45 Br2 Mn2 N3 O9 S3'
_chemical_formula_weight         885.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.672(1)
_cell_angle_beta                 69.999(1)
_cell_angle_gamma                60.895(1)
_cell_formula_units_Z            2
_cell_length_a                   12.7912(3)
_cell_length_b                   12.9643(3)
_cell_length_c                   13.1949(3)
_cell_measurement_temperature    133(2)
_cell_volume                     1791.00(7)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12706
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+5.0630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                7299
_reflns_number_total             8043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01904_si_001.cif
_cod_data_source_block           FO5390
_cod_original_cell_volume        1791.01(7)
_cod_database_code               4346661
_publcif_datablock.id            {b86cdfcb-5228-4ef5-bf50-cd10f9bf3370}