Hydrothermal synthesis and characterization of the first oxalate‒bta mixed-ligand three-dimensional frameworks: {[M2(µ8-bta)(µ2-C2O4)]·(H3O)2(H2O)2}n (M = CoII, FeII; bta = benzene-1,2,4,5-tetracarboxylate)
Zhang, Li-Juan; Xu, Ji-Qing; Shi, Zhan; Xu, Wei; Wang, Tie-Gang; Dalton Transactions  (2003) 1148–; doi:10.1039/b209491f

data_7012275
_publ_section_title
;
 Hydrothermal synthesis and characterization of the first oxalate--bta
 mixed-ligand three-dimensional frameworks:
 {[M2(&#x00B5;8-bta)(&#x00B5;2-C2O4)]&#x00B7;(H3O)2(H2O)2}n (M = CoII,
 FeII; bta = benzene-1,2,4,5-tetracarboxylate)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1148
_journal_paper_doi               10.1039/b209491f
_journal_year                    2003
_chemical_formula_sum            'C6 H6 Fe O8'
_chemical_formula_weight         261.96
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 122.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3825(19)
_cell_length_b                   13.791(3)
_cell_length_c                   6.7346(13)
_cell_measurement_temperature    293(2)
_cell_volume                     736.0(4)
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1960
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         759
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0478P)^2^+0.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                719
_reflns_number_total             759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209491f.txt
_cod_data_source_block           complex_2
_cod_original_cell_volume        736.0(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7012275