Novel Transition Metal Oxalatophosphates with a Two-Dimensional Honeycomb Structure: (H3TREN)[M2(HPO4)(C2O4)2.5].3H2O (M = MnII and FeII, TREN = Tris(2-aminoethyl)amine)
Yau-Chen Jiang; Sue-Lein Wang; Shang-Fan Lee; Kwang-Hwa Lii; Inorganic Chemistry 42 (2003) 6154–6156; doi:10.1021/ic030019d

data_4314302
_publ_section_title
;
 Novel Transition Metal Oxalatophosphates with a Two-Dimensional Honeycomb
 Structure: (H3TREN)[M2(HPO4)(C2O4)2.5].3H2O (M = MnII and FeII, TREN =
 Tris(2-aminoethyl)amine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6154
_journal_page_last               6156
_journal_paper_doi               10.1021/ic030019d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_iupac          '[(H3NCH2CH2)3N][Mn2(HPO4)(C2O4)2.5].3H2O'
_chemical_formula_sum            'C11 H28 Mn2 N4 O17 P'
_chemical_formula_weight         629.22
_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                77.6160(10)
_cell_angle_beta                 83.3590(10)
_cell_angle_gamma                68.2510(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8385(6)
_cell_length_b                   9.0586(6)
_cell_length_c                   16.0200(10)
_cell_measurement_temperature    295(2)
_cell_volume                     1162.68(13)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12238
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          5.731
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.8765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                4265
_reflns_number_total             5473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030019d_1.cif
_cod_data_source_block           mnpoxm
_cod_database_code               4314302