CO release from Mn(i)-based photoCORMs with single photons in the phototherapeutic region.
Stenger-Smith, Jenny; Chakraborty, Indranil; Ouattara, Ramatoulaye; Sameera, W. M. C.; Rue, Kelly; Mascharak, Pradip; Chemical communications (Cambridge, England) 57 (2021) 1101–1104; doi:10.1039/d0cc07405e

data_7127780
_publ_section_title
;
 CO release from Mn(i)-based photoCORMs with single photons in the
 phototherapeutic region.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1101
_journal_page_last               1104
_journal_paper_doi               10.1039/d0cc07405e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25.823 H18 Br1.177 Mn N4 O2.823 S'
_chemical_formula_sum            'C25.75 H18 Br1.25 Cl0.25 Mn N4 O2.75 S'
_chemical_formula_weight         623.19
_chemical_properties_physical    Light-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.760(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6697(17)
_cell_length_b                   22.226(3)
_cell_length_c                   8.0170(10)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.74
_cell_volume                     2400.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2041
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1002
_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^)+(0.0274P)^2^+44.8856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2538
_reflns_number_total             4252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07405e2.cif
_cod_data_source_block           kr076
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127779--7127780.cif.
;
_cod_database_code               7127780
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.663
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00L) \\sim Ueq, Uanis(C009) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(Br1)=1-FVAR(1)
 Sof(O1)=Sof(C2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00P(H00P), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z)
5.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00D), C00Y(H00I,H00K,H00L)
;
_shelx_res_checksum              84740
_olex2_submission_special_instructions 'No special instructions were received'