Synthesis of Hybrid Framework Materials under "Dry" Hydrothermal Conditions: Crystal Structure and Magnetic Properties of Mn2(H2PO4)2(C2O4)
Zoe A. D. Lethbridge; Martin J. Smith; Satish K. Tiwary; Andrew Harrison; Philip Lightfoot; Inorganic Chemistry 43 (2004) 11–13; doi:10.1021/ic0349712

data_4310339
_publ_contact_author             'Phili Lightfoot'
_publ_contact_author_address
;
Dr P. Lightfoot
School of Chemistry
University of St Andrews
St Andrews
Fife KY16 9ST
UK
;
_publ_contact_author_email       pl@st-and.ac.uk
_publ_section_title
;
 Synthesis of Hybrid Framework Materials under "Dry" Hydrothermal
 Conditions: Crystal Structure and Magnetic Properties of
 Mn2(H2PO4)2(C2O4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11
_journal_page_last               13
_journal_paper_doi               10.1021/ic0349712
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'hydrothermal reaction'
_chemical_formula_sum            'C2 H4 Mn2 O12 P2'
_chemical_formula_weight         391.87
_chemical_name_common            'manganese phosphate oxalate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.151(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0458(15)
_cell_length_b                   15.064(4)
_cell_length_c                   5.5112(14)
_cell_measurement_temperature    293(2)
_cell_volume                     464.9(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1161
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    3.130
_exptl_crystal_density_diffrn    2.800
_exptl_crystal_F_000             384
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_obs          0.0232
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0609
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          337
_reflns_number_total             348
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0349712si20030815_111753.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0664P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0664P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310339