Synthesis, structure and phenoxazinone synthase-like activity of three unprecedented alternating CoII–CoIII 1D chains
Ganguly, Sayantan; Kar, Paramita; Chakraborty, Maharudra; Sarkar, Koushik; Ghosh, Ashutosh; New Journal of Chemistry 43 (2019) 18780–18793; doi:10.1039/C9NJ03236C

data_7059012
_publ_section_title
;
 Synthesis, structure and phenoxazinone synthase-like activity of three
 unprecedented alternating CoII--CoIII 1D chains
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18780
_journal_page_last               18793
_journal_paper_doi               10.1039/C9NJ03236C
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C44 H40 Co2 N4 O8, Cl O4, O'
_chemical_formula_sum            'C44 H40 Cl Co2 N4 O13'
_chemical_formula_weight         986.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.051(5)
_cell_length_b                   15.773(5)
_cell_length_c                   26.463(5)
_cell_measurement_reflns_used    8269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.203
_cell_measurement_theta_min      1.503
_cell_volume                     4613(3)
_computing_cell_refinement       'BRUKER APEX  II'
_computing_data_collection       'BRUKER APEX  II'
_computing_data_reduction        'BRUKER APEX  II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX  II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32391
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         25.209
_diffrn_reflns_theta_min         1.503
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0687
_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^)+(0.1337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5964
_reflns_number_total             8269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03236c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7059012
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C8)
3. Others
 Sof(Cl1B)=Sof(O10B)=Sof(O9B)=Sof(O12B)=Sof(O11B)=Sof(O13B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O10A)=Sof(O12A)=Sof(O9A)=Sof(O11A)=Sof(O13A)=FVAR(1)
4.a Free rotating group:
 Cl1A(O10A,O12A,O9A,O11A), Cl1B(O10B,O9B,O12B,O11B)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C18(H18)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C9(H9A,H9B)
4.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C7(H7), C12(H12), C15(H15), C17(H17), C14(H14), C23(H23), C13(H13),
 C2(H2), C3(H3), C29(H29), C22(H22), C21(H21), C5(H5), C27(H27), C24(H24),
 C40(H40), C28(H28), C4(H4), C30(H30), C44(H44), C34(H34), C43(H43), C38(H38),
 C42(H42), C41(H41), C37(H37), C35(H35)
4.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              19494
_olex2_submission_special_instructions 'No special instructions were received'