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_7210788
_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         'C36 H52 Mn4 N4 O18 '
_chemical_formula_sum            'C36 H52 Mn4 N4 O18'
_chemical_formula_weight         1048.58
_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                114.506(7)
_cell_angle_beta                 109.613(7)
_cell_angle_gamma                97.489(6)
_cell_formula_units_Z            1
_cell_length_a                   10.2072(9)
_cell_length_b                   10.7719(7)
_cell_length_c                   11.5617(8)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      4.3
_cell_volume                     1034.31(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.853
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3107
_reflns_number_total             5099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40239h.txt
_cod_data_source_block           Compound-2
_cod_original_cell_volume        1034.30(13)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7210788