Electrochemical Properties and CO<sub>2</sub>-Reduction Ability of m-Terphenyl Isocyanide Supported Manganese Tricarbonyl Complexes.
Agnew, Douglas W.; Sampson, Matthew D.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.; Figueroa, Joshua S.; Inorganic chemistry 55 (2016) 12400–12408; doi:10.1021/acs.inorgchem.6b02299

data_4349285
_publ_section_title
;
 Electrochemical Properties and CO<sub>2</sub>-Reduction Ability of
 m-Terphenyl Isocyanide Supported Manganese Tricarbonyl Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12400
_journal_page_last               12408
_journal_paper_doi               10.1021/acs.inorgchem.6b02299
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C70 H74 Mn2 N2 O8, 2(C4 H10 O)'
_chemical_formula_sum            'C78 H94 Mn2 N2 O10'
_chemical_formula_weight         1329.43
_chemical_name_common            Mn2(CO)8(CNArDipp2)2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-07-09
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3739(16)
_cell_length_b                   25.063(3)
_cell_length_c                   17.1374(17)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.33
_cell_volume                     7462.3(13)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_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  0.1201
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0319P)^2^+7.4227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4326
_reflns_number_total             7509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02299_si_002.cif
_cod_data_source_block           JFig845
_cod_original_cell_volume        7462.4(14)
_cod_database_code               4349285
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C01A)
Uanis(C019) = Uanis(C01B)
Uanis(O00F) = Uanis(O00E)
Uanis(C0) = Uanis(C018)
3. Others
 Sof(H01V)=Sof(H01W)=Sof(H01X)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(O00F)=Sof(C01B)=
 Sof(H2AA)=Sof(H3AA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(1)
 Sof(O00E)=Sof(H01S)=Sof(H01T)=Sof(H01U)=Sof(C018)=Sof(H01Y)=Sof(H01Z)=
 Sof(C019)=Sof(H01)=Sof(H01|)=Sof(H01})=Sof(C01A)=Sof(H0AA)=Sof(H1AA)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00K(H00K), C00L(H00L), C00S(H00S)
4.b Secondary CH2 refined with riding coordinates:
 C018(H01Y,H01Z), C01A(H0AA,H1AA), C0(H0A,H0B), C01B(H2AA,H3AA)
4.c Me refined with riding coordinates:
 C016(H01S,H01T,H01U), C016(H01V,H01W,H01X)
4.d Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00R(H00R), C00U(H00U),
 C00W(H00W), C00X(H00X), C012(H012)
4.e Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00D), C00Z(H00E,H00F,H00G), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L), C015(H01M,H01N,H01O),
 C017(H01P,H01Q,H01R), C019(H01,H01|,H01}), C1(H1A,H1B,H1C)
;
_shelx_hkl_checksum              46110
_shelx_res_checksum              47100
_shelxl_version_number           2013-3