New two-dimensional Mn(II) metal-organic framework featured spin canting.
Chen, Xin; Wang, Yao-Yu; Liu, Bin; Yin, Bing; Liu, Ping; Shi, Qi-Zhen; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7092–7100; doi:10.1039/c3dt32556c

data_7022637
_publ_section_title
;
 New two-dimensional Mn(II) metal-organic framework featured spin canting.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1039/c3dt32556c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C78 H54 Mn3 N8 O14'
_chemical_formula_weight         1492.11
_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                103.917(4)
_cell_angle_beta                 112.404(3)
_cell_angle_gamma                93.820(3)
_cell_formula_units_Z            1
_cell_length_a                   11.313(2)
_cell_length_b                   11.826(2)
_cell_length_c                   13.416(3)
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.021
_cell_measurement_theta_min      3.105
_cell_volume                     1585.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruck 1000 CCD area detector'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.478
_refine_diff_density_min         -2.451
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.836
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          1.381
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.3351
_reflns_number_gt                3488
_reflns_number_total             5461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32556c.txt
_cod_data_source_block           1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022637