Synthesis, characterization, kinetic investigation and biological evaluation of Re(i) di- and tricarbonyl complexes with tertiary phosphine ligands.
Gantsho, Verity Lindy; Dotou, Mazzarine; Jakubaszek, Marta; Goud, Bruno; Gasser, Gilles; Visser, Hendrik Gideon; Schutte-Smith, Marietjie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 35–46; doi:10.1039/c9dt04025k

data_7701887
_publ_section_title
;
 Synthesis, characterization, kinetic investigation and biological
 evaluation of Re(i) di- and tricarbonyl complexes with tertiary phosphine
 ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              35
_journal_page_last               46
_journal_paper_doi               10.1039/c9dt04025k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H21 N O4 P Re'
_chemical_formula_sum            'C30 H21 N O4 P Re'
_chemical_formula_weight         676.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.355(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.970(2)
_cell_length_b                   9.7010(10)
_cell_length_c                   22.139(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.16
_cell_volume                     5353.6(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7349.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+23.4955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             6427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04025k2.cif
_cod_data_source_block           16ovl2_0m
_cod_depositor_comments
'Adding full bibliography for 7701884--7701887.cif.'
_cod_database_code               7701887
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C5(H5), C3(H3), C25(H25), C6(H6), C12(H12), C13(H13), C35(H35),
 C7(H7), C0AA(H0AA), C16(H16), C14(H14), C34(H34), C32(H32), C36(H36), C23(H23),
  C33(H33), C24(H24), C15(H15), C22(H22), C26(H26)
;
_shelx_res_checksum              18928
_shelx_fab_checksum              94037
_olex2_submission_special_instructions 'No special instructions were received'