Dinitrogen binding, P4-activation and aza-Büchner ring expansions mediated by an isocyano analogue of the CpCo(CO) fragment.
Mokhtarzadeh, Charles C.; Rheingold, Arnold L.; Figueroa, Joshua S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14561–14569; doi:10.1039/c6dt02789j

data_7039995
_publ_section_title
;
 Dinitrogen binding, P4-activation and aza-B\"uchner ring expansions
 mediated by an isocyano analogue of the CpCo(CO) fragment.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14561
_journal_page_last               14569
_journal_paper_doi               10.1039/c6dt02789j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C82 H104 Co2 N2 P4'
_chemical_formula_sum            'C82 H104 Co2 N2 P4'
_chemical_formula_weight         1359.41
_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   geom
_audit_creation_date             2016-05-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.200(3)
_cell_angle_beta                 93.812(2)
_cell_angle_gamma                108.525(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0968(7)
_cell_length_b                   12.4201(7)
_cell_length_c                   29.0162(18)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.35
_cell_volume                     4103.9(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.338
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         14925
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8015
_reflns_number_total             14925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02789j2.cif
_cod_data_source_block           jfig1331
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039988--7039997.cif.
;
_cod_database_code               7039995
_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. Restrained distances
 C60-C61A
 1.54 with sigma of 0.02
 C62B-C60
 1.54 with sigma of 0.02
 C74B-C79B
 1.54 with sigma of 0.02
 C74B-C77B
 2.2 with sigma of 0.02
 C73B-C74B
 1.44 with sigma of 0.02
 C74B-C75B
 1.427 with sigma of 0.02
 C75B-C76B
 1.345 with sigma of 0.02
 C77B-C75B
 2.225 with sigma of 0.02
 C80B-C75B
 1.54 with sigma of 0.02
3. Restrained planarity
 C74B, C76B, C77B, C73B
 with sigma of 0.1
 C75A, C74A, C73A, C77A, C76A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C62A) = Uanis(C62B)
Uanis(C61B) = Uanis(C61A)
Uanis(C77A) = Uanis(C77B)
Uanis(C76A) = Uanis(C76B)
Uanis(C74A) = Uanis(C74B)
Uanis(C75A) = Uanis(C75B)
Uanis(C82B) = Uanis(C82A)
5. Rigid body (RIGU) restrains
 C77A, C82A, C76A, C81A, C75A, C80A, C74A, C79A, C73A, C78A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77B, C73B, C74B, C75B, C76B, C82B, C78B, C79B, C80B, C81B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80B, C75B, C81B, C76B, C77B, C82B, C73B, C78B, C74B, C79B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81A, C76A, C77A, C82A, C73A, C78A, C74A, C79A, C75A, C80A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78B, C73B, C74B, C79B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75B, C76B, C77B, C73B, C74B, C79B, C80B, C81B, C82B, C78B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H60A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(H60)=Sof(C61B)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62B)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(C76B)=Sof(C77B)=Sof(C73B)=Sof(C74B)=Sof(C81B)=Sof(H81D)=Sof(H81E)=
 Sof(H81F)=Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C78B)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C74A)=Sof(C73A)=Sof(C76A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C78A)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C77A)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Sof(C75A)=1-FVAR(3)
 Sof(C75B)=FVAR(3)
 Sof(C80B)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(4)
 Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C30(H30), C23(H23), C18(H18), C60(H60), C60(H60A), C53(H53), C11(H11),
 C41(H41), C48(H48)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C7(H7), C36(H36), C5(H5), C26(H26), C37(H37), C28(H28),
 C27(H27), C16(H16), C15(H15), C14(H14), C56(H56), C57(H57), C46(H46), C58(H58),
  C44(H44), C45(H45)
7.c Cp* refined as free rotating group:
 C75B(C76B,C77B,C73B,C74B,C80B,C81B,C82B,C78B,C79B)
7.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C32(H32A,H32B,
 H32C), C55(H55A,H55B,H55C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C70(H70A,H70B,H70C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C),
 C69(H69A,H69B,H69C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C20(H20A,H20B,
 H20C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C54(H54A,H54B,H54C),
 C61B(H61A,H61B,H61C), C62B(H62A,H62B,H62C), C80A(H80A,H80B,H80C), C79A(H79A,
 H79B,H79C), C81A(H81A,H81B,H81C), C78A(H78A,H78B,H78C), C62A(H62D,H62E,H62F),
 C61A(H61D,H61E,H61F), C82A(H82A,H82B,H82C), C49(H49A,H49B,H49C), C80B(H80D,
 H80E,H80F), C81B(H81D,H81E,H81F), C82B(H82D,H82E,H82F), C78B(H78D,H78E,H78F),
 C79B(H79D,H79E,H79F)
;
_shelx_res_checksum              65084
_shelx_fab_checksum              75446
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'