A series of tetranuclear-cluster-containing complexes based on pendent-arm macrocyclic ligand and different carboxylates: syntheses, structures, photoluminescence, and magnetic properties
Chen, Huan-Huan; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 15 (2013) 5168–; doi:10.1039/c3ce40239h

data_7210794
_publ_section_title
;
 A series of tetranuclear-cluster-containing complexes based on
 pendent-arm macrocyclic ligand and different carboxylates: syntheses,
 structures, photoluminescence, and magnetic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5168
_journal_paper_doi               10.1039/c3ce40239h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C19 H25 Co2 N2 O8, 0.5(H2 O), 0.2(O)'
_chemical_formula_sum            'C19 H26 Co2 N2 O8.7'
_chemical_formula_weight         539.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.428(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5790(11)
_cell_length_b                   9.9671(2)
_cell_length_c                   20.2015(18)
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.1
_cell_measurement_theta_min      4.2
_cell_volume                     4322.6(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.555
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.14
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2221
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.232
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.532
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3383
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40239h.txt
_cod_data_source_block           Compound-8
_cod_original_cell_volume        4322.6(4)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C19 H26 Co2 N2 O8.70'
_cod_database_code               7210794