Half-Sandwich Metal Carbonyl Complexes as Precursors to Functional Materials: From a Near-Infrared-Absorbing Dye to a Single-Molecule Magnet.
Wang, Wenqing; Li, Jing; Yin, Lei; Zhao, Yue; Ouyang, Zhongwen; Wang, Xinping; Wang, Zhenxing; Song, You; Power, Philip P.; Journal of the American Chemical Society 139 (2017) 12069–12075; doi:10.1021/jacs.7b06795

data_4131558
_publ_section_title
;
 Half-Sandwich Metal Carbonyl Complexes as Precursors to Functional
 Materials: From a Near-Infrared-Absorbing Dye to a Single-Molecule
 Magnet.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12069
_journal_page_last               12075
_journal_paper_doi               10.1021/jacs.7b06795
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C41 H22 Al2 Cl4 Cr2 F48 O11'
_chemical_formula_weight         1902.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.524(3)
_cell_angle_beta                 101.870(3)
_cell_angle_gamma                113.421(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4259(17)
_cell_length_b                   15.0142(19)
_cell_length_c                   16.918(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.59
_cell_volume                     3237.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23400
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         13156
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+5.6638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                9579
_reflns_number_total             13156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b06795_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_original_cell_volume        3237.5(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4131558