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_7010603
_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 H11 Mn N O7 P'
_chemical_formula_weight         271.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Jul  1 16:06:10 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.384(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9778(3)
_cell_length_b                   16.6747(8)
_cell_length_c                   8.4660(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     843.86(7)
_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  2.90
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3727
_diffrn_reflns_theta_max         23.29
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       unknown
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.408
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.8110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0333
_reflns_number_observed          883
_reflns_number_total             1272
_reflns_observed_criterion       3.00
_cod_data_source_file            b101005k.txt
_cod_data_source_block           '[Mn2(HPO4)2(C2O4)(H2O)2](H3NC6H10NH3)_(1)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        843.85(6)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C4 H11 N Mn O7 P '
_cod_database_code               7010603