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_7009373
_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
;
 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]
;
_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_moiety         'C2 H4 Mn4 O14 P2 '
_chemical_formula_sum            'C2 H4 Mn4 O14 P2'
_chemical_formula_weight         533.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Mar 23 14:58:08 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89
_cell_angle_beta                 116.83(2)
_cell_angle_gamma                89
_cell_formula_units_Z            2
_cell_length_a                   10.273(3)
_cell_length_b                   6.524(4)
_cell_length_c                   10.080(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    493.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.7
_cell_volume                     602.5(5)
_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      0.08263
_diffrn_orient_matrix_UB_12      0.06687
_diffrn_orient_matrix_UB_13      0.08619
_diffrn_orient_matrix_UB_21      -0.02468
_diffrn_orient_matrix_UB_22      -0.08008
_diffrn_orient_matrix_UB_23      0.07021
_diffrn_orient_matrix_UB_31      0.06680
_diffrn_orient_matrix_UB_32      -0.11230
_diffrn_orient_matrix_UB_33      0.00126
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.84
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1575
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_description       plate
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       19.18131
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.375
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         0.2229
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0350
_reflns_number_observed          1240
_reflns_number_total             1496
_reflns_observed_criterion       3.00
_cod_data_source_file            b000449i.txt
_cod_data_source_block           Mn4(PO4)2(C2O4)(H2O)2
_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 13 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        602.8(5)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C2 H4 Mn4 O14 P2 '
_cod_database_code               7009373