Mixed inorganic‒organic anion frameworks: synthesis and characterisation of [Mn4(PO4)2(C2O4)(H2O)2] and [H3N(CH2)3NH3][Mn2(HPO4)2(C2O4)(H2O)2]
Lethbridge, Zoe A. D.; Hillier, Adrian D.; Cywinski, Robert; Lightfoot, Philip; Journal of the Chemical Society, Dalton Transactions  (2000) 1595–; doi:10.1039/b000449i

data_7009374
_publ_contact_author
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 Dr Philip Lightfoot
 School of Chemistry
 University of St Andrews
 Purdie Building
 North Haugh
 St Andrews
 Fife
 KY16 9ST
 UK
 pl@st-andrews.ac.uk
 01334 463841
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_publ_section_title
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 Mixed inorganic--organic anion frameworks: synthesis and
 characterisation of [Mn4(PO4)2(C2O4)(H2O)2] and
 [H3N(CH2)3NH3][Mn2(HPO4)2(C2O4)(H2O)2]
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_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1595
_journal_paper_doi               10.1039/b000449i
_journal_year                    2000
_chemical_formula_sum            'C5 H18 Mn2 N2 O14 P2'
_chemical_formula_weight         502.03
_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             'Wed Nov 24 17:05:05 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.474(2)
_cell_length_b                   15.737(2)
_cell_length_c                   9.056(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    493.2
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      11.3
_cell_volume                     778.7(3)
_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      493.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.11171
_diffrn_orient_matrix_UB_12      -0.04621
_diffrn_orient_matrix_UB_13      -0.03058
_diffrn_orient_matrix_UB_21      0.10442
_diffrn_orient_matrix_UB_22      0.04312
_diffrn_orient_matrix_UB_23      -0.04726
_diffrn_orient_matrix_UB_31      0.10055
_diffrn_orient_matrix_UB_32      0.00656
_diffrn_orient_matrix_UB_33      0.09524
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.64
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1592
_diffrn_reflns_theta_max         24.99
_diffrn_standards_decay_%        -0.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_description       block
_exptl_crystal_F_000             508.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.670
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0388
_reflns_number_observed          1094
_reflns_number_total             1439
_reflns_observed_criterion       3.00
_cod_data_source_file            b000449i.txt
_cod_data_source_block           Mn2(HPO4)2(C2O4)(H3N(CH2)3NH3)(H2O)
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C5 H18 N2 Mn2 O14 P2 '
_cod_database_code               7009374