Investigation of cobalt(III)-phenylalanine complexes for hypoxia-activated drug delivery.
de Souza, Isabela Cristina Aguiar; Santana, Savyo de Souza; Gómez, Javier G; Guedes, Guilherme P.; Madureira, João; Quintal, Susana Maria de Ornelas; Lanznaster, Mauricio; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16425–16439; doi:10.1039/d0dt01389g

data_7704836
_publ_section_title
;
 Investigation of cobalt(III)-phenylalanine complexes for
 hypoxia-activated drug delivery.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16425
_journal_page_last               16439
_journal_paper_doi               10.1039/d0dt01389g
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H26 Co N5 O2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C31 H29 Cl2 Co N6 O10'
_chemical_formula_weight         775.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.235(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5559(6)
_cell_length_b                   9.9926(4)
_cell_length_c                   14.5754(7)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.70
_cell_volume                     1680.40(13)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61651
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.697
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8788.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0487P)^2^+1.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5337
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01389g2.cif
_cod_data_source_block           mo_276_0m
_cod_depositor_comments
'Adding full bibliography for 7704835--7704838.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7704836
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C20(H20), C9(H9), C10(H10), C2(H2), C1(H1), C7(H7),
 C17(H17), C4(H4), C3(H3), C27(H27), C29(H29), C19(H19), C14(H14), C18(H18),
 C12(H12), C25(H25), C28(H28), C26(H26), C13(H13)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_res_checksum              76382
_olex2_submission_special_instructions 'No special instructions were received'