Embryonic brass: pseudo two electron Cu/Zn clusters.
Banh, Hung; Hornung, Julius; Kratz, Thilo; Gemel, Christian; Pöthig, Alexander; Gam, Franck; Kahlal, Samia; Saillard, Jean-Yves; Fischer, Roland A.; Chemical science 9 (2018) 8906–8913; doi:10.1039/c8sc03902j

data_1550170
_publ_section_title
;
 Embryonic brass: pseudo two electron Cu/Zn clusters.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              8906
_journal_page_last               8913
_journal_paper_doi               10.1039/c8sc03902j
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C32 H12 B F24, C30 H45 Cu2 Zn3, 2(C10 H15 Zn), 0.5(C6 H5 F)'
_chemical_formula_sum            'C85 H89.5 B Cu2 F24.5 Zn5'
_chemical_formula_weight         2041.42
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.573(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.729(3)
_cell_length_b                   22.495(3)
_cell_length_c                   36.442(5)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.8938
_cell_measurement_theta_min      2.4679
_cell_volume                     19451(4)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'HELIOS optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            104015
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8264
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.174(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2455
_refine_ls_number_reflns         32525
_refine_ls_number_restraints     1364
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0869P)^2^+40.1951P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                21607
_reflns_number_total             32525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8sc03902j2.cif
_cod_data_source_block           banhu13_1_pl_sq
_cod_depositor_comments
;

2019-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1550170--1550171.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_moiety
'2(C32 H12 B F24), 2(C30 H45 Cu2 Zn3), 4(C10 H15 Zn), C6 H5 F'
_cod_original_formula_sum        'C170 H179 B2 Cu4 F49 Zn10'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     4082.85
_cod_database_code               1550170
_shelx_res_checksum              68446
_shelx_fab_checksum              31346