Polynuclear Ni(II)/Co(II)/Mn(II) Complexes Based on Terphenyl‒Tetracarboxylic Acid Ligand: Crystal Structures and Research of Magnetic Properties
Zhang, Lin; Liu, Lu; Huang, Chao; Han, Xiao; Guo, Li’an; Xu, Hong; Hou, Hongwei; Fan, Yaoting; Crystal Growth & Design 15 (2015) 3426–; doi:10.1021/acs.cgd.5b00504

data_4513264
_publ_section_title
;
 Polynuclear Ni(II)/Co(II)/Mn(II) Complexes Based on
 Terphenyl--Tetracarboxylic Acid Ligand: Crystal Structures and Research
 of Magnetic Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3426
_journal_paper_doi               10.1021/acs.cgd.5b00504
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C22 H18 N0 Ni2 O12'
_chemical_formula_sum            'C22 H18 N0 Ni2 O12'
_chemical_formula_weight         591.78
_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                78.90(3)
_cell_angle_beta                 86.64(3)
_cell_angle_gamma                82.54(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5135(19)
_cell_length_b                   9.969(2)
_cell_length_c                   12.113(2)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8485
_cell_measurement_theta_min      2.0972
_cell_volume                     1117.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11797
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.7667
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+2.4961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                3593
_reflns_number_total             4158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00504_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 4513264--4513266.cif.'
_cod_database_code               4513264