Influence of catalyst nuclearity on copper-catalyzed aerobic alcohol oxidation.
Krittametaporn, Nuttaporn; Chantarojsiri, Teera; Virachotikul, Arnut; Phomphrai, Khamphee; Kuwamura, Naoto; Kojima, Tatsuhiro; Konno, Takumi; Sangtrirutnugul, Preeyanuch; Dalton transactions (Cambridge, England : 2003) 49 (2020) 682–689; doi:10.1039/c9dt03484f

data_7703093
_publ_section_title
;
 Influence of catalyst nuclearity on copper-catalyzed aerobic alcohol
 oxidation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              682
_journal_page_last               689
_journal_paper_doi               10.1039/c9dt03484f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C76 H67 Cl Cu3 N18 O4, Cl3 Cu'
_chemical_formula_sum            'C76 H67 Cl4 Cu4 N18 O4'
_chemical_formula_weight         1692.43
_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   mixed
_audit_creation_date             2019-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-14 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.155(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3627(7)
_cell_length_b                   25.6099(13)
_cell_length_c                   19.3806(10)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.25
_cell_volume                     7565.7(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      115.37
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.995
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            139395
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_min         2.255
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             3460
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13475
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0854P)^2^+30.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11472
_reflns_number_total             13475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03484f2.cif
_cod_data_source_block           p21_c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703093--7703095.cif.
;
_cod_database_code               7703093
_shelxl_version_number           2014-3
_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. Rigid body (RIGU) restrains
 C55, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: Cl4A(0.3) Cl1A(0.8) Cl2A(0.8) Cl3A(0.5) Cl5A(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C63(H63A,H63B), C29(H29A,H29B), C54(H54A,H54B), C13(H13A,H13B),
 C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C21(H21), C53(H53), C25(H25), C28(H28), C23(H23), C22(H22),
 C24(H24), C10(H10), C37(H37), C49(H49), C69(H69), C56(H56), C46(H46), C50(H50),
  C31(H31), C74(H74), C9(H9), C35(H35), C18(H18), C57(H57), C65(H65), C16(H16),
 C33(H33), C66(H66), C34(H34), C32(H32), C47(H47), C8(H8), C48(H48), C7(H7),
 C40(H40), C44(H44), C41(H41), C42(H42), C43(H43), C62(H62), C71(H71), C68(H68),
  C73(H73), C72(H72), C75(H75), C15(H15), C19(H19), C6(H6), C67(H67), C17(H17),
 C58(H58), C60(H60), C59(H59)
4.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C)
;
_shelx_res_checksum              80914