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_4349283
_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         'C100 H111 Mn2 N3 O7'
_chemical_formula_sum            'C100 H111 Mn2 N3 O7'
_chemical_formula_weight         1576.79
_chemical_name_common            Mn2(CO)7(CNArDipp2)3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.045(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.964(3)
_cell_length_b                   11.7576(13)
_cell_length_c                   29.248(4)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.284
_cell_measurement_theta_min      2.353
_cell_volume                     8928.7(19)
_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    'ShelXT (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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.465
_diffrn_reflns_theta_min         1.048
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.5216.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         16396
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+92.6908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.2909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13842
_reflns_number_total             16396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02299_si_002.cif
_cod_data_source_block           JFig970
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Yellow' was changed
to 'yellow' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349283
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9756(8) 0.0244(8)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C97B) = Uanis(C97)
Uanis(C96B) = Uanis(C96)
Uanis(C85) = Uanis(C85B)
Uanis(C83) = Uanis(C83B)
Uanis(C84) = Uanis(C84B)
Uanis(C78B) = Uanis(C78)
Uanis(C79B) = Uanis(C79)
Uanis(C80B) = Uanis(C80)
Uanis(C81B) = Uanis(C81)
Uanis(C82) = Uanis(C82B)
Uanis(C77) = Uanis(C77B)
Uanis(C86B) = Uanis(C86)
Uanis(C87B) = Uanis(C87)
Uanis(C88B) = Uanis(C88)
Uanis(C70) = Uanis(C70B)
Uanis(C68B) = Uanis(C68)
Uanis(C69B) = Uanis(C69)
Uanis(C64) = Uanis(C64B)
Uanis(C63) = Uanis(C63B)
Uanis(C62) = Uanis(C62B)
Uanis(C61) = Uanis(C61B)
Uanis(C60) = Uanis(C60B)
Uanis(C59) = Uanis(C59B)
Uanis(C65) = Uanis(C65B)
Uanis(C67) = Uanis(C67B)
Uanis(C66) = Uanis(C66B)
Uanis(C46B) = Uanis(C46)
Uanis(C45B) = Uanis(C45)
Uanis(C44) = Uanis(C44B)
Uanis(C43B) = Uanis(C43)
Uanis(C42) = Uanis(C42B)
Uanis(C41) = Uanis(C41B)
Uanis(C47B) = Uanis(C47)
Uanis(C52B) = Uanis(C52)
Uanis(C56B) = Uanis(C56)
Uanis(C57B) = Uanis(C57)
Uanis(C58B) = Uanis(C58)
Uanis(C51B) = Uanis(C51)
Uanis(C52) = Uanis(C52B)
Uanis(C50B) = Uanis(C50)
Uanis(C49) = Uanis(C49B)
Uanis(C48) = Uanis(C48B)
Uanis(C47) = Uanis(C47B)
Uanis(C54) = Uanis(C54B)
4. Rigid body (RIGU) restrains
 Mn2, Mn2B, O7, O7B, O8, O8B, O9, O9B, O10, O10B, C7, C7B, C8, C8B, C9, C9B,
 C10, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C77B, C78, C78B, C79, C79B, C80, C80B, C81, C81B, C82, C82B, C83, C83B,
 C84, C84B, C85, C85B, C86, C86B, C87, C87B, C88, C88B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C41B, C42, C42B, C43, C43B, C44, C44B, C45, C45B, C46, C46B, C47, C47B,
 C48, C48B, C49, C49B, C50, C50B, C51, C51B, C52, C52B, C53, C53B, C54, C54B,
 C55, C55B, C56, C56B, C57, C57B, C58, C58B, C59, C59B, C60, C60B, C61, C61B,
 C62, C62B, C63, C63B, C64, C64B, C65, C65B, C66, C66B, C67, C67B, C68, C68B,
 C69, C69B, C70, C70B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Mn2B)=Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=
 Sof(C10B)=1-FVAR(1)
 Sof(Mn2)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=
 FVAR(1)
 Sof(H95A)=Sof(C96B)=Sof(H96D)=Sof(H96E)=Sof(H96F)=Sof(C97B)=Sof(H97D)=
 Sof(H97E)=Sof(H97F)=1-FVAR(2)
 Sof(H95)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(2)
 Sof(C77B)=Sof(C78B)=Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(H80B)=Sof(C81B)=
 Sof(H81B)=Sof(C82B)=Sof(C83B)=Sof(H83B)=Sof(C84B)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=Sof(C85B)=Sof(H85D)=Sof(H85E)=Sof(H85F)=Sof(C86B)=Sof(H86B)=
 Sof(C87B)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C88B)=Sof(H88D)=Sof(H88E)=
 Sof(H88F)=1-FVAR(3)
 Sof(C77)=Sof(C78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=
 Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=
 Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(3)
 Sof(C41B)=Sof(C42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=
 Sof(H45B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=Sof(C49B)=Sof(H49B)=Sof(C50B)=
 Sof(H50B)=Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=
 Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58B)=
 Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(C60B)=Sof(C61B)=Sof(H61B)=
 Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(C65B)=Sof(H65B)=
 Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67B)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C68B)=Sof(H68B)=Sof(C69B)=Sof(H69D)=Sof(H69E)=Sof(H69F)=
 Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(4)
 Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(C60)=
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38), C53(H53), C53B(H53B), C56(H56),
 C56B(H56B), C65(H65), C65B(H65B), C68(H68), C68B(H68B), C83(H83), C83B(H83B),
 C86(H86), C86B(H86B), C95(H95), C95(H95A), C98(H98)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C31(H31),
 C32(H32), C33(H33), C43(H43), C43B(H43B), C44(H44), C44B(H44B), C45(H45),
 C45B(H45B), C49(H49), C49B(H49B), C50(H50), C50B(H50B), C51(H51), C51B(H51B),
 C61(H61), C61B(H61B), C62(H62), C62B(H62B), C63(H63), C63B(H63B), C73(H73),
 C74(H74), C75(H75), C79(H79), C79B(H79B), C80(H80), C80B(H80B), C81(H81),
 C81B(H81B), C91(H91), C92(H92), C93(H93)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C54(H54A,H54B,H54C), C54B(H54D,H54E,H54F), C55(H55A,H55B,H55C),
 C55B(H55D,H55E,H55F), C57(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C58(H58A,H58B,
 H58C), C58B(H58D,H58E,H58F), C66(H66A,H66B,H66C), C66B(H66D,H66E,H66F),
 C67(H67A,H67B,H67C), C67B(H67D,H67E,H67F), C69(H69A,H69B,H69C), C69B(H69D,H69E,
 H69F), C70(H70A,H70B,H70C), C70B(H70D,H70E,H70F), C84(H84A,H84B,H84C),
 C84B(H84D,H84E,H84F), C85(H85A,H85B,H85C), C85B(H85D,H85E,H85F), C87(H87A,H87B,
 H87C), C87B(H87D,H87E,H87F), C88(H88A,H88B,H88C), C88B(H88D,H88E,H88F),
 C96(H96A,H96B,H96C), C96B(H96D,H96E,H96F), C97(H97A,H97B,H97C), C97B(H97D,H97E,
 H97F), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C)
;
_shelx_res_checksum              92960
_shelx_hkl_checksum              91880
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'