Manganese(III) fluorophosphate frameworks.
Armstrong, Jennifer A.; Williams, Edward R.; Weller, Mark T.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2302–2308; doi:10.1039/c2dt31611k

data_7022082
_publ_section_title
;
 Manganese(III) fluorophosphate frameworks.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2302
_journal_page_last               2308
_journal_paper_doi               10.1039/c2dt31611k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'F6 Mn2 Na4 O7 P2'
_chemical_formula_weight         489.78
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.455(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.788(7)
_cell_length_b                   8.104(7)
_cell_length_c                   8.134(7)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     509.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 113
               Slice: -110.0000 - 3.0000
         Image width: 1.0000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -45.0000
                 Phi: 225.0000
                 XTD: 45.0478
              2theta: -20.0686
scan:
    Number of images: 64
               Slice: -56.0000 - 8.0000
         Image width: 1.0000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -15.0000
                 Phi: 225.0000
                 XTD: 45.0478
              2theta: -20.0686
scan:
    Number of images: 49
               Slice: -31.0000 - 18.0000
         Image width: 1.0000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 15.0000
                 Phi: 45.0000
                 XTD: 45.0478
              2theta: -20.0686

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.055483
_diffrn_orient_matrix_UB_12      0.073823
_diffrn_orient_matrix_UB_13      -0.090778
_diffrn_orient_matrix_UB_21      -0.111375
_diffrn_orient_matrix_UB_22      -0.028759
_diffrn_orient_matrix_UB_23      0.044684
_diffrn_orient_matrix_UB_31      -0.001599
_diffrn_orient_matrix_UB_32      0.106029
_diffrn_orient_matrix_UB_33      0.064256
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.119
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2682
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+12.5232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                768
_reflns_number_total             1169
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31611k_4.cif
_cod_data_source_block           jmnj15_p2_n
_cod_original_sg_symbol_H-M      p2/n
_cod_database_code               7022082