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_4345031
_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 N5 O3 P Re S, C F3 O3 S'
_chemical_formula_sum            'C22 H20 F3 N5 O6 P Re S2'
_chemical_formula_weight         788.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.019(2)
_cell_length_b                   16.084(3)
_cell_length_c                   25.409(4)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.533
_cell_measurement_theta_min      2.240
_cell_volume                     5320.6(15)
_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      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0708
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3205
_reflns_number_total             4692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02623_si_002.cif
_cod_data_source_block           xsc1589_0m
_cod_depositor_comments
'Adding full bibliography for 4345030--4345033.cif.'
_cod_original_cell_volume        5320.5(14)
_cod_database_code               4345031
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C18(H18A,H18B), C16(H16A,H16B), C21(H21A,
 H21B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C7(H7), C13(H13), C12(H12), C6(H6), C4(H4), C5(H5)
;
_shelx_res_checksum              90676
_shelx_hkl_checksum              70797
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'