Group 11 complexes containing the [C5(CN)5]− ligand; ‘coordination-analogues’ of molecular organometallic systems
Less, Robert J.; Guan, Bihan; Muresan, Nicoleta M.; McPartlin, Mary; Reisner, Erwin; Wilson, Thomas C.; Wright, Dominic S.; Dalton Transactions 41 (2012) 5919–; doi:10.1039/c2dt30274h

data_7019009
_publ_section_title
;
 Group 11 complexes containing the [C5(CN)5]&#x2212; ligand;
 &#x2018;coordination-analogues&#x2019; of molecular organometallic
 systems
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5919
_journal_paper_doi               10.1039/c2dt30274h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C100.5 H78 Cu2 N10 P6'
_chemical_formula_weight         1738.63
_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                114.1120(10)
_cell_angle_beta                 101.5560(10)
_cell_angle_gamma                106.3640(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7176(2)
_cell_length_b                   14.3620(2)
_cell_length_c                   15.2562(2)
_cell_measurement_reflns_used    15509
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     2276.61(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30211
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             899
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         13093
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                8561
_reflns_number_total             13093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30274h.txt
_cod_data_source_block           dw1171
_cod_original_cell_volume        2276.61(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C100.50 H78 Cu2 N10 P6'
_cod_database_code               7019009