Manganese-gold-manganese complex with vinylidene and acetylide units.
Verpekin, Victor V.; Shor, Aleksey M.; Vasiliev, Alexander D.; Kondrasenko, Alexander A.; Chudin, Oleg S.; Ivanova-Shor, Elena A; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17527–17531; doi:10.1039/d0dt03530k

data_7705965
_publ_section_title
;
 Manganese-gold-manganese complex with vinylidene and acetylide units.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17527
_journal_page_last               17531
_journal_paper_doi               10.1039/d0dt03530k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H21 Au Mn2 O4, C2 H5 O0.5'
_chemical_formula_sum            'C32 H26 Au Mn2 O4.5'
_chemical_formula_weight         789.37
_chemical_name_systematic
'[Cp(CO)~2~Mn^1^(\m-\h^1^(C~\a~):\h^1^(C~\a~)-C~\a~=C~\b~HPh)Au]{\h^2^-Mn^2^, C~\a~-[Cp(CO)~2~Mn^2^-C~\a~-C~\b~Ph]}'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.0946(5)
_cell_angle_beta                 80.4186(5)
_cell_angle_gamma                67.9118(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0448(2)
_cell_length_b                   10.1008(2)
_cell_length_c                   15.8343(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.821
_cell_measurement_theta_min      2.374
_cell_volume                     1465.95(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker PHOTON II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28766
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.000
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.876
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.4787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         12755
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.1544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9558
_reflns_number_total             12755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03530k2.cif
_cod_data_source_block           Chud6_b_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705965.cif.
;
_cod_original_formula_sum        'C32 H26 Au Mn2 O4.50'
_cod_database_code               7705965
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.290
_shelx_estimated_absorpt_t_max   0.515
_shelx_res_checksum              49135