Dinuclear copper complexes: coordination of Group 14 heteroborates.
Scheel, Holger; Wiederkehr, Jessica; Eichele, Klaus; Mayer, Hermann A.; Winter, Florian; Pöttgen, Rainer; Wesemann, Lars; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11867–11876; doi:10.1039/c4dt01242a

data_7031306
_publ_section_title
;
 Dinuclear copper complexes: coordination of Group 14 heteroborates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11867
_journal_page_last               11876
_journal_paper_doi               10.1039/c4dt01242a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C38 H53 B11 Cu2 Mo N4 O5 P2 Sn, 0.5(C6 H6), 3(C H2 Cl2)'
_chemical_formula_sum            'C44 H62 B11 Cl6 Cu2 Mo N4 O5 P2 Sn'
_chemical_formula_weight         1462.24
_chemical_name_common            HS282
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.8580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8799(4)
_cell_length_b                   11.6874(2)
_cell_length_c                   26.0583(5)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.9407
_cell_measurement_theta_min      3.6226
_cell_volume                     6047.0(2)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81077
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.56
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+25.8723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                11912
_reflns_number_total             14434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01242a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7031303--7031308.cif.'
_cod_database_code               7031306