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_7039991
_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         'C41 H52 Co I2 N'
_chemical_formula_sum            'C41 H52 Co I2 N'
_chemical_formula_weight         871.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-31
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1823(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1747(2)
_cell_length_b                   21.3662(5)
_cell_length_c                   17.6111(4)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.410
_cell_volume                     3806.29(15)
_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, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27176
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.501
_diffrn_reflns_theta_max         25.501
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.7932.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0169P)^2^+7.0580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5424
_reflns_number_total             7028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02789j2.cif
_cod_data_source_block           jfig1031
_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               7039991
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.019) H28A(0.034) H28B(0.034) H28C(0.034) H22(0.023)
 H17(0.03) H26(0.018) H14(0.027) H10(0.026) H6(0.02) H19A(0.051) H19B(0.051)
 H19C(0.051) H39A(0.068) H39B(0.068) H39C(0.068) H11(0.03) H12(0.032)
 H23(0.024) H24(0.023) H5(0.021) H27A(0.039) H27B(0.039) H27C(0.039)
 H18A(0.058) H18B(0.058) H18C(0.058) H38A(0.093) H38B(0.093) H38C(0.093)
 H15A(0.065) H15B(0.065) H15C(0.065) H16A(0.05) H16B(0.05) H16C(0.05)
 H41A(0.061) H41B(0.061) H41C(0.061) H40A(0.055) H40B(0.055) H40C(0.055)
 H37A(0.088) H37B(0.088) H37C(0.088) H1A(0.022) H1B(0.022) H2A(0.055)
 H2B(0.055) H2C(0.055) H3A(0.063) H3B(0.063) H3C(0.063) H2AA(0.055) H2AB(0.055)
 H2AC(0.055) H3AA(0.063) H3AB(0.063) H3AC(0.063)
 Fixed X: H4(0.4301) H28A(0.1808) H28B(0.0613) H28C(0.0959) H22(0.6584)
 H17(0.2768) H26(0.2561) H14(0.7233) H10(0.3668) H6(0.4906) H19A(0.1806)
 H19B(0.2422) H19C(0.1069) H39A(0.7584) H39B(0.7729) H39C(0.6449) H11(0.5785)
 H12(0.7501) H23(0.4763) H24(0.2853) H5(0.4437) H27A(0.074) H27B(0.2092)
 H27C(0.1245) H18A(0.1126) H18B(0.2524) H18C(0.191) H38A(0.8006) H38B(0.8787)
 H38C(0.8458) H15A(0.7709) H15B(0.9012) H15C(0.8759) H16A(0.8922) H16B(0.9254)
 H16C(0.8065) H41A(0.3121) H41B(0.4192) H41C(0.3571) H40A(0.4627) H40B(0.4618)
 H40C(0.3468) H37A(0.5243) H37B(0.6724) H37C(0.644) H1A(0.6672) H1B(0.6816)
 H2A(0.8309) H2B(0.883) H2C(0.7726) H3A(0.6862) H3B(0.8291) H3C(0.7866)
 H2AA(0.8397) H2AB(0.8994) H2AC(0.8232) H3AA(0.6305) H3AB(0.7882) H3AC(0.7132)
 Fixed Y: H4(0.5157) H28A(0.2644) H28B(0.2995) H28C(0.3156) H22(0.3717)
 H17(0.4409) H26(0.3449) H14(0.3933) H10(0.3783) H6(0.5226) H19A(0.4282)
 H19B(0.4913) H19C(0.4643) H39A(0.2674) H39B(0.2275) H39C(0.2702) H11(0.349)
 H12(0.3495) H23(0.3163) H24(0.3103) H5(0.5728) H27A(0.4121) H27B(0.4498)
 H27C(0.4288) H18A(0.3634) H18B(0.3315) H18C(0.3279) H38A(0.1611) H38B(0.1363)
 H38C(0.2093) H15A(0.2898) H15B(0.3249) H15C(0.3161) H16A(0.4327) H16B(0.4392)
 H16C(0.4786) H41A(0.082) H41B(0.0271) H41C(0.0458) H40A(0.2205) H40B(0.1486)
 H40C(0.175) H37A(0.0382) H37B(0.0257) H37C(0.0774) H1A(0.4673) H1B(0.4511)
 H2A(0.3652) H2B(0.4227) H2C(0.3766) H3A(0.5086) H3B(0.5052) H3C(0.4538)
 H2AA(0.3851) H2AB(0.4314) H2AC(0.3692) H3AA(0.5237) H3AB(0.5202) H3AC(0.4873)
 Fixed Z: H4(0.3653) H28A(0.3858) H28B(0.3368) H28C(0.4254) H22(0.5532)
 H17(0.1166) H26(0.3063) H14(0.21) H10(-0.0597) H6(0.1432) H19A(-0.0407) H19B(-
 0.0032) H19C(0.0221) H39A(0.3412) H39B(0.4185) H39C(0.3974) H11(-0.0829)
 H12(0.0153) H23(0.585) H24(0.4994) H5(0.254) H27A(0.3126) H27B(0.3324)
 H27C(0.3995) H18A(0.1006) H18B(0.1268) H18C(0.0393) H38A(0.1837) H38B(0.2616)
 H38C(0.251) H15A(0.1741) H15B(0.2113) H15C(0.1207) H16A(0.1007) H16B(0.1912)
 H16C(0.1477) H41A(0.3279) H41B(0.3398) H41C(0.2555) H40A(0.4323) H40B(0.4579)
 H40C(0.3972) H37A(0.1764) H37B(0.2136) H37C(0.1482) H1A(0.3865) H1B(0.3748)
 H2A(0.4421) H2B(0.3953) H2C(0.3551) H3A(0.5125) H3B(0.4826) H3C(0.5414)
 H2AA(0.4909) H2AB(0.4319) H2AC(0.4016) H3AA(0.461) H3AB(0.4651) H3AC(0.5298)
;
_shelx_res_checksum              30381
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'