From Achiral Ligands to Chiral Coordination Polymers: Spontaneous Resolution, Weak Ferromagnetism, and Topological Ferrimagnetism
En-Qing Gao; Yan-Feng Yue; Shi-Qiang Bai; Zheng He; Chun-Hua Yan; Journal of the American Chemical Society 126 (2004) 1419–1429; doi:10.1021/ja039104a

data_4112167
_publ_contact_author_address
;
State Key Lab of Rare Earth Materials Chemistry and Applications & 
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry, 
College of Chemistry and Molecular Engineering, 
Peking University, 
Beijing 100871, 
China
;
_publ_contact_author_email       chyan@chem.pku.edu.cn
_publ_contact_author_fax         86-(10)-62754179
_publ_contact_author_name        'Prof. Chun-Hua Yan'
_publ_contact_author_phone       86-(10)-62754179
_publ_section_title
;
 From Achiral Ligands to Chiral Coordination Polymers: Spontaneous
 Resolution, Weak Ferromagnetism, and Topological Ferrimagnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1419
_journal_page_last               1429
_journal_paper_doi               10.1021/ja039104a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C12 H10 Mn2 N16'
_chemical_formula_weight         488.24
_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                79.182(2)
_cell_angle_beta                 69.414(2)
_cell_angle_gamma                80.472(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8074(10)
_cell_length_b                   9.9501(10)
_cell_length_c                   10.6064(11)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.219
_cell_measurement_theta_min      2.231
_cell_volume                     946.12(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker smart apex-CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8906
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.38
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.782857
_exptl_absorpt_correction_type   ' SADABS '
_exptl_absorpt_process_details
;
Bruker/Siemens area detector absorption and other corrections - V2.03
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       ' tabular '
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0849
_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^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4015
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039104asi20031017_103420_1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               4112167