Synthesis, Structures, and CO Release Capacity of a Family of Water-Soluble PhotoCORMs: Assessment of the Biocompatibility and Their Phototoxicity toward Human Breast Cancer Cells.
Chakraborty, Indranil; Carrington, Samantha J.; Roseman, Graham; Mascharak, Pradip K.; Inorganic chemistry 56 (2017) 1534–1545; doi:10.1021/acs.inorgchem.6b02623

data_4345030
_publ_section_title
;
 Synthesis, Structures, and CO Release Capacity of a Family of
 Water-Soluble PhotoCORMs: Assessment of the Biocompatibility and Their
 Phototoxicity toward Human Breast Cancer Cells.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1534
_journal_page_last               1545
_journal_paper_doi               10.1021/acs.inorgchem.6b02623
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C21 H20 Mn N5 O3 P, C F3 O3 S'
_chemical_formula_sum            'C22 H20 F3 Mn N5 O6 P S'
_chemical_formula_weight         625.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.098(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.639(2)
_cell_length_b                   27.250(6)
_cell_length_c                   12.714(3)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.230
_cell_measurement_theta_min      2.270
_cell_volume                     2902.9(12)
_computing_cell_refinement       'Bruker SAINT-2012'
_computing_data_collection       'Bruker APEX2-2012'
_computing_data_reduction        'Bruker SAINT-2012'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23455
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        24.184
_diffrn_reflns_theta_max         24.184
_diffrn_reflns_theta_min         1.813
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7743
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2637
_reflns_number_total             4340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02623_si_002.cif
_cod_data_source_block           xsc1561_0m_sq
_cod_depositor_comments
'Adding full bibliography for 4345030--4345033.cif.'
_cod_original_cell_volume        2903.0(11)
_cod_database_code               4345030
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S22-C22
 1.8 with sigma of 0.02
 C22-F6
 1.8 with sigma of 0.02
 C22-F5
 1.8 with sigma of 0.02
 O5-C22
 2.5 with sigma of 0.02
 F6-C22
 1.4 with sigma of 0.02
 C22-F5
 1.4 with sigma of 0.02
 O6-S22
 1.3 with sigma of 0.02
 O5-S22
 1.3 with sigma of 0.02
 S22-O4
 1.3 with sigma of 0.02
 C22-F4
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim F6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 C22, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C18(H18A,H18B), C19(H19A,H19B), C17(H17A,
 H17B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C4(H4), C14(H14), C15(H15), C9(H9), C10(H10), C5(H5), C6(H6)
;
_shelx_res_checksum              9680
_shelx_hkl_checksum              50756
_shelx_fab_checksum              82273
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'