A Small Cationic Organo-Copper Cluster as Thermally Robust Highly Photo- and Electro Luminescent Material.
Olaru, Marian; Rychagova, Elena; Ketkov, Sergey Yu; Shynkarenko, Yevhen; Yakunin, Sergii; Kovalenko, Maksym V.; Yablonskiy, Artem; Andreev, Boris A.; Kleemiss, Florian; Beckmann, Jens; Vogt, Matthias; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10829

data_4133814
_publ_contact_author
;
Dr. Matthias Vogt
Universitaet Bremen
Fachbereich 2 - Biologie/Chemie
Institut fuer Anorganische Chemie und Kristallographie
Leobener Str. 7
28359 Bremen
Germany
;
_publ_section_title
;
 A Small Cationic Organo-Copper Cluster as Thermally Robust Highly Photo-
 and Electro Luminescent Material.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10829
_journal_year                    2019
_chemical_formula_moiety         'C90 H69 Cu4 P6, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H73 B Cl4 Cu4 F4 P6'
_chemical_formula_weight         1847.09
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.402(4)
_cell_length_b                   17.970(4)
_cell_length_c                   20.744(4)
_cell_measurement_reflns_used    36911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.49
_cell_measurement_theta_min      5.06
_cell_volume                     8021(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2\q/\w 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            131621
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0803 before and 0.0567 after correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.49
_refine_diff_density_max         1.803
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         12264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+69.3636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                11986
_reflns_number_total             12272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10829_si_002.cif
_cod_data_source_block           Cu4_PPh3Ph2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4133814
_shelx_res_checksum              27716
_shelx_hkl_checksum              45646