CO-induced Apoptotic Death of Colorectal Cancer Cells by a Luminescent PhotoCORM Grafted on Biocompatible Carboxymethyl Chitosan
Chakraborty, Indranil; Jimenez, Jorge; Mascharak, Pradip; Chem. Commun.  (2017) –; doi:10.1039/C7CC02842C

data_7120050
_publ_section_title
;
 CO-induced Apoptotic Death of Colorectal Cancer Cells by a Luminescent
 PhotoCORM Grafted on Biocompatible Carboxymethyl Chitosan
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02842C
_journal_year                    2017
_chemical_formula_moiety         'C21 H13 N3 O4 Re, C F3 O3 S'
_chemical_formula_sum            'C22 H13 F3 N3 O7 Re S'
_chemical_formula_weight         706.61
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-21
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.870(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5447(19)
_cell_length_b                   12.1776(18)
_cell_length_c                   15.348(2)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.64
_cell_volume                     2341.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.396
_diffrn_reflns_theta_max         24.396
_diffrn_reflns_theta_min         2.644
_exptl_absorpt_coefficient_mu    5.352
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3213
_reflns_number_total             3853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02842c2.cif
_cod_data_source_block           xsc1607_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2341.6(6)
_cod_database_code               7120050
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C11(H11), C20(H20), C12(H12), C13(H13), C8(H8), C17(H17),
 C9(H9), C6(H6), C19(H19), C5(H5), C21(H21)
;
_shelx_res_checksum              13778
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'