Copper and silver complexes bearing flexible hybrid scorpionate ligand.
Owen, Gareth R.; Gould, P. Hugh; Moore, Alexandra; Dyson, Gavin; Haddow, Mairi F.; Hamilton, Alex; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11074–11081; doi:10.1039/c3dt51286j

data_7021787
_publ_section_title
;
 Copper and silver complexes bearing flexible hybrid scorpionate ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11074
_journal_page_last               11081
_journal_paper_doi               10.1039/c3dt51286j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H48 B Cu N5 P S3, C H2 Cl2'
_chemical_formula_sum            'C32 H50 B Cl2 Cu N5 P S3'
_chemical_formula_weight         777.17
_chemical_name_common            Complex_2
_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
_cell_angle_alpha                88.923(4)
_cell_angle_beta                 83.139(4)
_cell_angle_gamma                87.565(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0652(6)
_cell_length_b                   10.9331(8)
_cell_length_c                   19.0309(13)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.55
_cell_measurement_theta_min      2.34
_cell_volume                     1870.8(2)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT V7.68A'
_computing_molecular_graphics    'Bruker ShelxLE (Huebscle, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Microstar with CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19029
_diffrn_reflns_theta_full        65.02
_diffrn_reflns_theta_max         65.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+1.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                4992
_reflns_number_total             6191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51286j.txt
_cod_data_source_block           Complex_2_hugh_exp31
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021787