Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine; Chem. Sci. 7 (2016) 109–; doi:10.1039/C5SC03206G

data_1540184
_publ_section_title
;
 Trimetallaborides as starting points for the syntheses of large
 metal-rich molecular borides and clusters
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              109
_journal_paper_doi               10.1039/C5SC03206G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C50 H76 B Cu Mn2 O4 P2 Pt'
_chemical_formula_sum            'C50 H76 B Cu Mn2 O4 P2 Pt'
_chemical_formula_weight         1182.37
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.931(2)
_cell_angle_beta                 83.831(2)
_cell_angle_gamma                75.995(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1740(8)
_cell_length_b                   11.1760(8)
_cell_length_c                   19.8602(14)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.68
_cell_volume                     2384.3(3)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31908
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.6029
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9725
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                7057
_reflns_number_total             9725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03206g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540182--1540185.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1540184