A trimetal chain cocooned by two heptadentate polypyridylamide ligands.
Cotton, F. Albert; Chao, Hui; Murillo, Carlos A.; Wang, Qingsheng; Dalton transactions (Cambridge, England : 2003)  (2006) 5416–5422; doi:10.1039/b612076h

data_7007874
_publ_section_title
;
 A trimetal chain cocooned by two heptadentate polypyridylamide
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5416
_journal_page_last               5422
_journal_paper_doi               10.1039/b612076h
_journal_year                    2006
_chemical_formula_moiety         Ni3(C27H23N18)2(PF6)2,0.75CH3COCH3,0.5H2O
_chemical_formula_sum            'C56.25 H50.5 F12 N18 Ni3 O1.25 P2'
_chemical_formula_weight         1464.72
_chemical_name_common            Ni3(mpeptea)2(PF6)2,0.75CH3COCH3,0.5H2O
_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                85.761(8)
_cell_angle_beta                 78.517(8)
_cell_angle_gamma                80.128(9)
_cell_formula_units_Z            4
_cell_length_a                   13.986(7)
_cell_length_b                   14.116(7)
_cell_length_c                   31.151(15)
_cell_measurement_reflns_used    37864
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.81
_cell_volume                     5933(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       \w-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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         20609
_refine_ls_number_restraints     5841
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0720P)^2^+18.7066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                13021
_reflns_number_total             20609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612076h.txt
_cod_data_source_block           cif8
_cod_original_formula_sum        'C56.25 H50.50 F12 N18 Ni3 O1.25 P2'
_cod_database_code               7007874