3D geometrically frustrated magnets assembled by transition metal ion and 1,2,3-triazole-4,5-dicarboxylate as triangular nodes
Zhang, Wei-Xiong; Xue, Wei; Lin, Jian-Bin; Zheng, Yan-Zhen; Chen, Xiao-Ming; CrystEngComm 10 (2008) 1770–; doi:10.1039/b809838g

data_7202301
_publ_section_title
;
 3D geometrically frustrated magnets assembled by transition metal ion
 and 1,2,3-triazole-4,5-dicarboxylate as triangular nodes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1770
_journal_paper_doi               10.1039/b809838g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C6 H8 Mn N4 O4.5'
_chemical_formula_weight         263.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                   10.2304(4)
_cell_length_b                   10.2304(4)
_cell_length_c                   10.2304(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1070.72(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9249
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8861
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         627
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1401P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                596
_reflns_number_total             627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809838g.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_sg_symbol_H-M      P2(1)3
_cod_original_formula_sum        'C6 H8 Mn N4 O4.50'
_cod_database_code               7202301