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_7022080
_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            'F3 Mn Na2 O7 P2'
_chemical_formula_weight         331.86
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-13 # Formatted by publCIF
;
_cell_angle_alpha                102.444(15)
_cell_angle_beta                 99.751(4)
_cell_angle_gamma                107.71(2)
_cell_formula_units_Z            1
_cell_length_a                   4.694(5)
_cell_length_b                   6.003(6)
_cell_length_c                   7.771(8)
_cell_measurement_reflns_used    603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.8
_cell_volume                     197.1(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details
;
scan:
    Number of images: 127
               Slice: -110.0000 - 17.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 270.0000
                 XTD: 45.0448
              2theta: -20.0754
scan:
    Number of images: 121
               Slice: -110.0000 - 11.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 135.0000
                 XTD: 45.0448
              2theta: -20.0754
scan:
    Number of images: 71
               Slice: -83.0000 - -12.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 45.0000
                 XTD: 45.0448
              2theta: -20.0754
scan:
    Number of images: 60
               Slice: -110.0000 - -50.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 180.0000
                 XTD: 45.0448
              2theta: -20.0754
scan:
    Number of images: 30
               Slice: 30.0000 - 60.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 270.0000
                 XTD: 45.0448
              2theta: -20.0754

;
_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      0.218594
_diffrn_orient_matrix_UB_12      -0.039551
_diffrn_orient_matrix_UB_13      -0.063819
_diffrn_orient_matrix_UB_21      0.089466
_diffrn_orient_matrix_UB_22      -0.092011
_diffrn_orient_matrix_UB_23      0.129629
_diffrn_orient_matrix_UB_31      0.001359
_diffrn_orient_matrix_UB_32      -0.130478
_diffrn_orient_matrix_UB_33      -0.039046
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            0
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.0
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                1410
_reflns_number_total             1597
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31611k_2.cif
_cod_data_source_block           2012wql058_p1
_cod_original_cell_volume        197.1(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7022080