Mn(ii) coordination polymers assembled from 8 or 9-connected trinuclear secondary building units: topology analysis and research of magnetic properties
Liu, Lu; Lv, Xiaofeng; Zhang, Lin; Guo, Li'an; Wu, Jie; Hou, Hongwei; Fan, Yaoting; CrystEngComm 16 (2014) 8736–; doi:10.1039/C4CE01184H

data_7217175
_publ_section_title
;
 Mn(ii) coordination polymers assembled from 8 or 9-connected trinuclear
 secondary building units: topology analysis and research of magnetic
 properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8736
_journal_paper_doi               10.1039/C4CE01184H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C46 H28 Mn3 N2 O12'
_chemical_formula_sum            'C46 H28 Mn3 N2 O12'
_chemical_formula_weight         965.52
_chemical_name_common            '[Mn3L2(CH3CN)2]n'
_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                77.05(3)
_cell_angle_beta                 81.50(3)
_cell_angle_gamma                75.82(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8451(18)
_cell_length_b                   10.334(2)
_cell_length_c                   11.762(2)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9083
_cell_measurement_theta_min      1.7850
_cell_volume                     1010.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip-shaped
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0655P)^2^+1.7532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2929
_reflns_number_total             3535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01184h2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7217174--7217175.cif.'
_cod_original_cell_volume        1011.0(4)
_cod_database_code               7217175