Coordination assemblies of the MII-tm/bpt (M = Zn/Cd/Co/Ni) mixed-ligand system: positional isomeric effect, structural diversification and properties
Huang, Fu-Ping; Yao, Peng-Fei; Luo, Wei; Li, Hai-Ye; Yu, Qing; Bian, Hedong; Yan, Shi-Ping; RSC Adv.  (2014) –; doi:10.1039/C4RA03545C

data_7217909
_publ_section_title
;
 Coordination assemblies of the MII-tm/bpt (M = Zn/Cd/Co/Ni) mixed-ligand
 system: positional isomeric effect, structural diversification and
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA03545C
_journal_year                    2014
_chemical_formula_moiety         'C66 H46 N20 Ni3 O14, 7(H2 O)'
_chemical_formula_sum            'C66 H60 N20 Ni3 O21'
_chemical_formula_weight         1645.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-07-21
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                78.55(3)
_cell_angle_beta                 71.71(3)
_cell_angle_gamma                71.54(3)
_cell_formula_units_Z            1
_cell_length_a                   11.324(2)
_cell_length_b                   12.462(3)
_cell_length_c                   13.474(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1702.1(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.1991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                3206
_reflns_number_total             5999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03545c2.cif
_cod_data_source_block           aa
_cod_database_code               7217909