A novel two-dimensional homochiral manganese(II)-carboxylate coordination framework exhibiting field-induced spin-flop transition
Li, Wei; Ju, Zhan-Feng; Yao, Qing-Xia; Zhang, Jie; CrystEngComm 10 (2008) 1325–; doi:10.1039/b809627a

data_7202291
_publ_section_title
;
 A novel two-dimensional homochiral manganese(II)-carboxylate
 coordination framework exhibiting field-induced spin-flop transition
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1325
_journal_paper_doi               10.1039/b809627a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C14 H15 Mn N3 O12'
_chemical_formula_sum            'C14 H15 Mn N3 O12'
_chemical_formula_weight         472.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.101(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.011(10)
_cell_length_b                   6.584(2)
_cell_length_c                   18.263(7)
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2306
_cell_volume                     3609(2)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13323
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.4800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+3.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3652
_reflns_number_total             4132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809627a.txt
_cod_data_source_block           d:\ccd\1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3608(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202291