Catecholase and phenoxazinone synthase activities of a ferromagnetically coupled tetranuclear Cu(ii) complex
Mitra, Merry; Kundu, Tanay; Kaur, Gurpreet; Sharma, Gyaneswar; Choudhury, Angshuman Roy; Singh, Yogesh; Ghosh, Rajarshi; RSC Advances 6 (2016) 58831–; doi:10.1039/C6RA11433D

data_7236237
_publ_section_title
;
 Catecholase and phenoxazinone synthase activities of a ferromagnetically
 coupled tetranuclear Cu(ii) complex
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              58831
_journal_paper_doi               10.1039/C6RA11433D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C40 H44 Cu4 N4 O12, C2 H3 N'
_chemical_formula_sum            'C42 H47 Cu4 N5 O12'
_chemical_formula_weight         1068.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.667(2)
_cell_angle_beta                 92.928(2)
_cell_angle_gamma                100.1280(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9179(14)
_cell_length_b                   12.1517(14)
_cell_length_c                   15.1464(18)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.032
_cell_measurement_theta_min      2.221
_cell_volume                     2097.6(4)
_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, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_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       -18
_diffrn_reflns_number            21470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.384
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0434 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.9430.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0313P)^2^+1.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6351
_reflns_number_total             7373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra11433d2.cif
_cod_data_source_block           m_cu_1_100k_0m
_cod_database_code               7236237
_shelxl_version_number           2013-4
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C12(H12A,H12B), C21(H21A,H21B),
 C22(H22A,H22B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17),
 C23(H23), C25(H25), C26(H26), C27(H27), C33(H33), C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              88698