Oxygen activation at a dicobalt centre of a dipyridylethane naphthyridine complex.
Brodsky, Casey N.; Passard, Guillaume; Ullman, Andrew M.; Jaramillo, David E.; Bloch, Eric D.; Huynh, Michael; Gygi, David; Costentin, Cyrille; Nocera, Daniel G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11903–11908; doi:10.1039/c8dt01598h

data_7046640
_publ_section_title
;
 Oxygen activation at a dicobalt centre of a dipyridylethane naphthyridine
 complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11903
_journal_page_last               11908
_journal_paper_doi               10.1039/c8dt01598h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C34 H32 Co2 N7 O3, 4(C2 H3 N), 2(F6 P), F5.15 P, 0.86(F)'
_chemical_formula_sum            'C42 H44 Co2 F18 N11 O3 P3'
_chemical_formula_weight         1303.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-04-21 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.9880(10)
_cell_angle_beta                 108.1370(10)
_cell_angle_gamma                101.0810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5331(8)
_cell_length_b                   13.0787(8)
_cell_length_c                   16.5949(10)
_cell_measurement_reflns_used    12272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.692
_cell_measurement_theta_min      1.595
_cell_volume                     2523.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.692
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.872
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         16042
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0547P)^2^+1.9742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12272
_reflns_number_total             16042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01598h2.cif
_cod_data_source_block           12164
_cod_depositor_comments
'Adding full bibliography for 7046640--7046641.cif.'
_cod_database_code               7046640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1 = O2-H2
 0.84 with sigma of 0.02
 N7-H7
 0.88 with sigma of 0.02
3. Others
 1*[Sof(F13)+Sof(F14)+Sof(F15)+Sof(F16)]+1*[Sof(F13A)+Sof(F14A)+Sof(F15A)+
 Sof(F16A)]+1*[Sof(F13B)+Sof(F14B)+Sof(F15B)+Sof(F16B)]=1 with esd of 0.001
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7A), C8(H8), C33(H33), C34(H34), C35(H35), C36(H36),
 C43(H43), C44(H44), C45(H45), C46(H46), C53(H53), C54(H54), C55(H55), C56(H56),
  C63(H63), C64(H64), C65(H65), C66(H66)
4.b Idealised Me refined as rotating group:
 C820(H82A,H82B,H82C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C701(H70A,H70B,
 H70C), C802(H80A,H80B,H80C), C812(H81A,H81B,H81C), C832(H83A,H83B,H83C)
;
_shelx_res_checksum              66401
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'