Four cobalt(ii) complexes based on a new tricarboxylate with a naphthalene ring and different N-containing ligands: synthesis, crystal structures and magnetic properties
Fan, Yan; Hu, Dong-Cheng; Yao, Xiao-Qiang; Yang, Yun-Xia; Liu, Jia-Cheng; New J. Chem. 40 (2016) 5010–; doi:10.1039/C6NJ00065G

data_7055431
_publ_section_title
;
 Four cobalt(ii) complexes based on a new tricarboxylate with a
 naphthalene ring and different N-containing ligands: synthesis, crystal
 structures and magnetic properties
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5010
_journal_paper_doi               10.1039/C6NJ00065G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C74 H56 Co3 N12 O18'
_chemical_formula_weight         1578.10
_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
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.367(10)
_cell_angle_beta                 99.409(6)
_cell_angle_gamma                94.091(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6519(5)
_cell_length_b                   14.0468(14)
_cell_length_c                   14.7341(14)
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4920
_cell_measurement_theta_min      3.7410
_cell_volume                     1725.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12209
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             809
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0534P)^2^+0.0998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5249
_reflns_number_total             6783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00065g2.cif
_cod_data_source_block           f6-sr
_cod_depositor_comments
'Adding full bibliography for 7055431--7055434.cif.'
_cod_original_cell_volume        1725.6(3)
_cod_database_code               7055431