#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341825
loop_
_publ_author_name
'Shaffer, David W.'
'Johnson, Samantha I.'
'Rheingold, Arnold L.'
'Ziller, Joseph W.'
'Goddard, 3rd, William A'
'Nielsen, Robert J.'
'Yang, Jenny Y.'
_publ_section_title
;
 Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2,
 CO, and H(+)
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203160549001
_journal_paper_doi               10.1021/ic5021725
_journal_year                    2014
_chemical_formula_sum            'C27 H50 B2 Co F8 N6 P2'
_chemical_formula_weight         753.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0102(4)
_cell_length_b                   25.2799(9)
_cell_length_c                   13.1060(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.46
_cell_volume                     3617.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39505
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                6215
_reflns_number_total             7409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5021725_si_004.cif
_cod_data_source_block           ck_dsw1113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4341825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 1.005410(18) 0.128983(8) 0.817323(17) 0.00924(6) Uani 1 1 d .
P1 P 0.80867(4) 0.149357(16) 0.77948(3) 0.01086(9) Uani 1 1 d .
P2 P 1.19758(4) 0.092781(15) 0.89300(3) 0.00975(9) Uani 1 1 d .
F1 F 1.53717(14) 0.03097(5) 0.37781(10) 0.0531(4) Uani 1 1 d .
F2 F 1.46141(13) 0.11346(5) 0.32155(13) 0.0537(4) Uani 1 1 d .
F3 F 1.43488(10) 0.04849(5) 0.19493(9) 0.0361(3) Uani 1 1 d .
F4 F 1.62163(10) 0.08426(5) 0.29156(12) 0.0452(3) Uani 1 1 d .
F5 F 0.68085(11) 0.31011(5) 0.95713(10) 0.0410(3) Uani 1 1 d .
F6 F 0.49046(10) 0.27806(4) 0.85848(9) 0.0344(3) Uani 1 1 d .
F7 F 0.64436(10) 0.22198(4) 0.96414(9) 0.0308(3) Uani 1 1 d .
F8 F 0.56746(11) 0.28149(4) 1.04772(9) 0.0325(3) Uani 1 1 d .
N1 N 0.83085(13) 0.16760(5) 0.91058(11) 0.0147(3) Uani 1 1 d .
N2 N 1.02390(12) 0.13009(5) 0.97220(11) 0.0109(3) Uani 1 1 d .
N3 N 1.20930(13) 0.08610(5) 1.02579(11) 0.0130(3) Uani 1 1 d .
N4 N 0.97392(11) 0.11424(5) 0.66588(11) 0.0120(3) Uani 1 1 d .
N5 N 1.05752(12) 0.20547(5) 0.80059(11) 0.0139(3) Uani 1 1 d .
N6 N 0.63404(15) 0.48477(7) 0.94201(13) 0.0306(4) Uani 1 1 d .
C1 C 0.93527(14) 0.15129(6) 0.99979(13) 0.0128(3) Uani 1 1 d .
C2 C 0.94930(15) 0.15563(6) 1.11008(13) 0.0153(3) Uani 1 1 d .
H2A H 0.8875 0.1716 1.1272 0.018 Uiso 1 1 calc R
C3 C 1.05525(15) 0.13623(6) 1.19446(14) 0.0165(3) Uani 1 1 d .
H3A H 1.0674 0.1395 1.2706 0.020 Uiso 1 1 calc R
C4 C 1.14368(15) 0.11207(6) 1.16871(13) 0.0145(3) Uani 1 1 d .
H4A H 1.2152 0.0975 1.2262 0.017 Uiso 1 1 calc R
C5 C 1.12563(14) 0.10959(6) 1.05693(13) 0.0120(3) Uani 1 1 d .
C6 C 0.71238(14) 0.08841(6) 0.74860(13) 0.0131(3) Uani 1 1 d .
C7 C 0.79822(15) 0.04398(6) 0.81684(15) 0.0192(4) Uani 1 1 d .
H7A H 0.7517 0.0110 0.8060 0.029 Uiso 1 1 calc R
H7B H 0.8341 0.0534 0.8966 0.029 Uiso 1 1 calc R
H7C H 0.8637 0.0391 0.7915 0.029 Uiso 1 1 calc R
C8 C 0.66311(15) 0.07392(7) 0.62384(14) 0.0181(4) Uani 1 1 d .
H8A H 0.6216 0.0396 0.6113 0.027 Uiso 1 1 calc R
H8B H 0.7313 0.0719 0.6014 0.027 Uiso 1 1 calc R
H8C H 0.6050 0.1010 0.5791 0.027 Uiso 1 1 calc R
C9 C 0.60796(15) 0.09260(7) 0.78683(14) 0.0173(3) Uani 1 1 d .
H9A H 0.5683 0.0580 0.7792 0.026 Uiso 1 1 calc R
H9B H 0.5478 0.1186 0.7402 0.026 Uiso 1 1 calc R
H9C H 0.6412 0.1038 0.8655 0.026 Uiso 1 1 calc R
C10 C 0.72480(15) 0.20602(6) 0.68851(14) 0.0175(4) Uani 1 1 d .
C11 C 0.78311(17) 0.25765(7) 0.74980(17) 0.0252(4) Uani 1 1 d .
H11A H 0.7536 0.2875 0.6975 0.038 Uiso 1 1 calc R
H11B H 0.8724 0.2552 0.7782 0.038 Uiso 1 1 calc R
H11C H 0.7605 0.2631 0.8127 0.038 Uiso 1 1 calc R
C12 C 0.58774(16) 0.20761(7) 0.66238(16) 0.0236(4) Uani 1 1 d .
H12A H 0.5513 0.2399 0.6205 0.035 Uiso 1 1 calc R
H12B H 0.5775 0.2073 0.7327 0.035 Uiso 1 1 calc R
H12C H 0.5470 0.1767 0.6173 0.035 Uiso 1 1 calc R
C13 C 0.74076(17) 0.20200(7) 0.57832(14) 0.0230(4) Uani 1 1 d .
H13A H 0.6942 0.2303 0.5273 0.035 Uiso 1 1 calc R
H13B H 0.7105 0.1676 0.5432 0.035 Uiso 1 1 calc R
H13C H 0.8277 0.2055 0.5942 0.035 Uiso 1 1 calc R
C14 C 1.33242(14) 0.13429(6) 0.90800(13) 0.0131(3) Uani 1 1 d .
C15 C 1.31476(15) 0.15485(7) 0.79131(14) 0.0169(3) Uani 1 1 d .
H15A H 1.3750 0.1826 0.8002 0.025 Uiso 1 1 calc R
H15B H 1.2319 0.1693 0.7523 0.025 Uiso 1 1 calc R
H15C H 1.3261 0.1257 0.7474 0.025 Uiso 1 1 calc R
C16 C 1.45576(14) 0.10562(7) 0.96303(14) 0.0171(3) Uani 1 1 d .
H16A H 1.5224 0.1309 0.9768 0.026 Uiso 1 1 calc R
H16B H 1.4596 0.0775 0.9131 0.026 Uiso 1 1 calc R
H16C H 1.4642 0.0901 1.0344 0.026 Uiso 1 1 calc R
C17 C 1.33572(15) 0.18041(6) 0.98572(14) 0.0171(3) Uani 1 1 d .
H17A H 1.3905 0.2081 0.9810 0.026 Uiso 1 1 calc R
H17B H 1.3658 0.1676 1.0632 0.026 Uiso 1 1 calc R
H17C H 1.2530 0.1949 0.9624 0.026 Uiso 1 1 calc R
C18 C 1.21131(14) 0.02368(6) 0.84941(13) 0.0138(3) Uani 1 1 d .
C19 C 1.31289(15) -0.00829(6) 0.94072(14) 0.0179(4) Uani 1 1 d .
H19A H 1.3107 -0.0449 0.9155 0.027 Uiso 1 1 calc R
H19B H 1.3001 -0.0077 1.0099 0.027 Uiso 1 1 calc R
H19C H 1.3927 0.0074 0.9551 0.027 Uiso 1 1 calc R
C20 C 1.23198(16) 0.02419(7) 0.74135(14) 0.0204(4) Uani 1 1 d .
H20A H 1.2250 -0.0119 0.7120 0.031 Uiso 1 1 calc R
H20B H 1.3139 0.0381 0.7578 0.031 Uiso 1 1 calc R
H20C H 1.1703 0.0468 0.6853 0.031 Uiso 1 1 calc R
C21 C 1.08892(15) -0.00328(6) 0.82594(15) 0.0198(4) Uani 1 1 d .
H21A H 1.0943 -0.0409 0.8107 0.030 Uiso 1 1 calc R
H21B H 1.0240 0.0133 0.7606 0.030 Uiso 1 1 calc R
H21C H 1.0701 0.0005 0.8915 0.030 Uiso 1 1 calc R
C22 C 0.95049(14) 0.10766(6) 0.57293(13) 0.0131(3) Uani 1 1 d .
C23 C 0.91728(16) 0.10027(7) 0.45391(13) 0.0195(4) Uani 1 1 d .
H23A H 0.8286 0.0949 0.4147 0.029 Uiso 1 1 calc R
H23B H 0.9599 0.0692 0.4430 0.029 Uiso 1 1 calc R
H23C H 0.9409 0.1317 0.4237 0.029 Uiso 1 1 calc R
C24 C 1.09547(15) 0.24361(6) 0.78068(13) 0.0155(3) Uani 1 1 d .
C25 C 1.14889(18) 0.29160(7) 0.75851(16) 0.0259(4) Uani 1 1 d .
H25A H 1.2382 0.2903 0.7997 0.039 Uiso 1 1 calc R
H25B H 1.1171 0.3225 0.7831 0.039 Uiso 1 1 calc R
H25C H 1.1273 0.2943 0.6779 0.039 Uiso 1 1 calc R
C26 C 0.71815(17) 0.45854(7) 0.96612(14) 0.0224(4) Uani 1 1 d .
C27 C 0.82558(17) 0.42483(8) 0.99797(17) 0.0304(4) Uani 1 1 d .
H27A H 0.8864 0.4352 1.0725 0.046 Uiso 1 1 calc R
H27B H 0.8609 0.4287 0.9431 0.046 Uiso 1 1 calc R
H27C H 0.8019 0.3879 0.9998 0.046 Uiso 1 1 calc R
B1 B 1.51481(18) 0.06967(8) 0.29806(16) 0.0202(4) Uani 1 1 d .
B2 B 0.5967(2) 0.27345(8) 0.95770(17) 0.0218(4) Uani 1 1 d .
H3Z H 1.2697(17) 0.0758(7) 1.0754(16) 0.014(5) Uiso 1 1 d .
H1Z H 0.7766(16) 0.1813(7) 0.9230(14) 0.013(5) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N4 Co1 N2 168.50(5)
N4 Co1 N5 90.57(5)
N2 Co1 N5 100.87(5)
N4 Co1 P1 94.62(4)
N2 Co1 P1 83.14(4)
N5 Co1 P1 95.64(4)
N4 Co1 P2 95.76(4)
N2 Co1 P2 84.12(4)
N5 Co1 P2 97.15(4)
P1 Co1 P2 163.416(17)
N1 P1 C6 105.47(7)
N1 P1 C10 104.74(7)
C6 P1 C10 111.96(7)
N1 P1 Co1 97.55(5)
C6 P1 Co1 110.84(5)
C10 P1 Co1 123.43(5)
N3 P2 C18 103.94(7)
N3 P2 C14 104.48(7)
C18 P2 C14 111.98(7)
N3 P2 Co1 97.02(5)
C18 P2 Co1 116.31(5)
C14 P2 Co1 119.60(5)
C1 N1 P1 119.00(11)
C5 N2 C1 117.70(13)
C5 N2 Co1 121.13(10)
C1 N2 Co1 121.17(10)
C5 N3 P2 120.40(12)
C22 N4 Co1 176.19(13)
C24 N5 Co1 168.20(13)
N2 C1 N1 115.30(14)
N2 C1 C2 122.40(14)
N1 C1 C2 122.30(14)
C3 C2 C1 118.50(14)
C2 C3 C4 120.40(15)
C3 C4 C5 118.58(15)
N2 C5 N3 116.22(14)
N2 C5 C4 122.27(14)
N3 C5 C4 121.51(14)
C8 C6 C7 108.28(13)
C8 C6 C9 111.07(13)
C7 C6 C9 107.58(13)
C8 C6 P1 110.93(11)
C7 C6 P1 105.81(11)
C9 C6 P1 112.87(11)
C12 C10 C13 109.49(14)
C12 C10 C11 107.84(14)
C13 C10 C11 109.79(14)
C12 C10 P1 113.91(11)
C13 C10 P1 107.69(11)
C11 C10 P1 108.06(12)
C16 C14 C17 107.07(13)
C16 C14 C15 109.41(13)
C17 C14 C15 110.84(13)
C16 C14 P2 114.15(11)
C17 C14 P2 106.10(10)
C15 C14 P2 109.22(11)
C21 C18 C19 107.88(13)
C21 C18 C20 109.20(13)
C19 C18 C20 109.99(13)
C21 C18 P2 106.16(11)
C19 C18 P2 113.39(11)
C20 C18 P2 110.06(11)
N4 C22 C23 178.22(17)
N5 C24 C25 177.65(19)
N6 C26 C27 179.4(2)
F4 B1 F1 110.32(16)
F4 B1 F2 109.44(16)
F1 B1 F2 111.35(16)
F4 B1 F3 109.05(16)
F1 B1 F3 107.50(15)
F2 B1 F3 109.14(15)
F5 B2 F8 110.80(16)
F5 B2 F6 109.11(15)
F8 B2 F6 108.98(16)
F5 B2 F7 109.95(16)
F8 B2 F7 109.07(15)
F6 B2 F7 108.89(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 N4 1.8963(13)
Co1 N2 1.9480(13)
Co1 N5 2.0720(14)
Co1 P1 2.2623(4)
Co1 P2 2.2893(4)
P1 N1 1.6895(14)
P1 C6 1.8669(16)
P1 C10 1.8675(16)
P2 N3 1.6950(14)
P2 C18 1.8665(16)
P2 C14 1.8700(16)
F1 B1 1.374(2)
F2 B1 1.377(2)
F3 B1 1.398(2)
F4 B1 1.371(2)
F5 B2 1.374(2)
F6 B2 1.396(2)
F7 B2 1.410(2)
F8 B2 1.379(2)
N1 C1 1.374(2)
N2 C5 1.365(2)
N2 C1 1.3681(19)
N3 C5 1.368(2)
N4 C22 1.143(2)
N5 C24 1.142(2)
N6 C26 1.137(2)
C1 C2 1.388(2)
C2 C3 1.382(2)
C3 C4 1.383(2)
C4 C5 1.390(2)
C6 C8 1.534(2)
C6 C7 1.535(2)
C6 C9 1.536(2)
C10 C12 1.536(2)
C10 C13 1.537(2)
C10 C11 1.540(2)
C14 C16 1.533(2)
C14 C17 1.538(2)
C14 C15 1.544(2)
C18 C21 1.531(2)
C18 C19 1.535(2)
C18 C20 1.536(2)
C22 C23 1.452(2)
C24 C25 1.457(2)
C26 C27 1.455(3)
