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_4345032
_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 H21 N5 O3 P Re, C F3 O3 S'
_chemical_formula_sum            'C22 H21 F3 N5 O6 P Re S'
_chemical_formula_weight         757.67
_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
_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                 103.9200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7315(7)
_cell_length_b                   27.702(2)
_cell_length_c                   12.6824(10)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.102
_cell_measurement_theta_min      2.214
_cell_volume                     2977.5(4)
_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)'
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.070
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0931P)^2^+3.3652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4047
_reflns_number_total             5273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02623_si_002.cif
_cod_data_source_block           xsc1592_0m_sq
_cod_depositor_comments
'Adding full bibliography for 4345030--4345033.cif.'
_cod_original_cell_volume        2977.6(4)
_cod_database_code               4345032
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C22-S1
 1.6 with sigma of 0.02
 O4-S1
 1.8 with sigma of 0.02
 O6-S1
 1.8 with sigma of 0.02
 O5-S1
 1.8 with sigma of 0.02
 F1-C22
 1.3 with sigma of 0.02
 C22-F2
 1.3 with sigma of 0.02
 C22-F3
 1.3 with sigma of 0.02
 F3-S1
 2.7 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O4, O6, O5, S1, F1, C22, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C18(H18A,H18B), C19(H19A,H19B), C17(H17A,
 H17B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C4(H4), C13(H13), C9(H9), C10(H10), C14(H14), C5(H5A), C6(H6)
;
_shelx_res_checksum              48926
_shelx_hkl_checksum              32960
_shelx_fab_checksum              38759
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'