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_7022086
_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            'Cs2 F6 Mn2 O6 P2'
_chemical_formula_weight         647.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.723(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.574(5)
_cell_length_b                   9.985(5)
_cell_length_c                   7.598(5)
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.7
_cell_volume                     564.6(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 128
               Slice: -110.0000 - 18.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 180.0000
                 XTD: 44.9994
              2theta: -20.0812
scan:
    Number of images: 126
               Slice: -110.0000 - 16.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 45.0000
                 XTD: 44.9994
              2theta: -20.0812
scan:
    Number of images: 66
               Slice: -95.0000 - -29.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 225.0000
                 XTD: 44.9994
              2theta: -20.0812
scan:
    Number of images: 53
               Slice: -42.0000 - 11.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 270.0000
                 XTD: 44.9994
              2theta: -20.0812
scan:
    Number of images: 30
               Slice: 20.0000 - 50.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 270.0000
                 XTD: 44.9994
              2theta: -20.0812

;
_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      -0.078151
_diffrn_orient_matrix_UB_12      -0.016503
_diffrn_orient_matrix_UB_13      -0.108052
_diffrn_orient_matrix_UB_21      0.068671
_diffrn_orient_matrix_UB_22      -0.060689
_diffrn_orient_matrix_UB_23      -0.040398
_diffrn_orient_matrix_UB_31      -0.072108
_diffrn_orient_matrix_UB_32      -0.106506
_diffrn_orient_matrix_UB_33      0.037427
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5313
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.7
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.971
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.3884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.490
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.320
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+5.2108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                2360
_reflns_number_total             2455
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31611k_8.cif
_cod_data_source_block           jmn10_mono_p_p21
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7022086