Synthesis, structural relationships and magnetic properties of new amine-templated manganese(II) phosphate oxalate framework materials
Lethbridge, Zoe A. D.; Tiwary, Satish K.; Harrison, Andrew; Lightfoot, Philip; Journal of the Chemical Society, Dalton Transactions  (2001) 1904–; doi:10.1039/b101005k

data_7010605
_publ_section_title
;
 Synthesis, structural relationships and magnetic properties of new
 amine-templated manganese(II) phosphate oxalate framework materials
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1904
_journal_paper_doi               10.1039/b101005k
_journal_year                    2001
_chemical_formula_sum            'C4 H7 Mn2 N O12 P'
_chemical_formula_weight         401.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Dec 14 17:31:59 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                76.29(5)
_cell_angle_beta                 78.47(6)
_cell_angle_gamma                86.36(6)
_cell_formula_units_Z            2
_cell_length_a                   7.830(4)
_cell_length_b                   8.041(4)
_cell_length_c                   9.652(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     578.4(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.87
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2923
_diffrn_reflns_theta_max         23.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       unknown
_exptl_crystal_F_000             398.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.788
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.0755
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0383
_reflns_number_observed          1343
_reflns_number_total             1637
_reflns_observed_criterion       3.00
_cod_data_source_file            b101005k.txt
_cod_data_source_block
'[Mn4(HPO4)2(C2O4)3(H2O)2](H3N(CH2)2NH3)(H2O)2_(3)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C4 H7 N Mn2 O12 P '
_cod_database_code               7010605