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_7217174
_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         'C61 H42 Mn3 N4 O12, C2 H3 N'
_chemical_formula_sum            'C63 H45 Mn3 N5 O12'
_chemical_formula_weight         1228.86
_chemical_name_common            {[Mn3L2(pbbm)]CH3CN}n
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.926(5)
_cell_length_b                   13.837(3)
_cell_length_c                   15.243(3)
_cell_measurement_reflns_used    10760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8286
_cell_measurement_theta_min      1.6681
_cell_volume                     5468.2(19)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33237
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaf-shaped
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                7102
_reflns_number_total             9322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01184h2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7217174--7217175.cif.'
_cod_original_cell_volume        5468.4(19)
_cod_database_code               7217174