The Mixed Anionic Framework in the Structure of Na~2~{MnF[PO~4~]}
Yakubovich, O. V.; Karimova, O. V.; Mel'nikov, O. K.; Acta Crystallographica Section C 53 (1997) 395–397; doi:10.1107/S0108270196014102

data_2006023
_publ_section_title
;
 The Mixed Anionic Framework in the Structure of Na~2~{MnF[PO~4~]}
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              395
_journal_page_last               397
_journal_paper_doi               10.1107/S0108270196014102
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Na2 {Mn F [P O4]}'
_chemical_formula_structural     Na2{MnF[PO4]}
_chemical_formula_sum            'F Mn Na2 O4 P'
_chemical_formula_weight         214.89
_chemical_name_systematic
;
 sodium manganese fluoride phosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.683(3)
_cell_length_b                   5.3170(10)
_cell_length_c                   13.717(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     867.1(4)
_computing_cell_refinement       'P\=1 Syntex software'
_computing_data_collection       'P\=1 Syntex software'
_computing_data_reduction        'P\=1 Syntex software'
_computing_molecular_graphics
'STRUPLO84 (Fischer, 1985), TROMLEU (Le Lirzin, Gravereau & Larroche, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P\=1 diffractometer'
_diffrn_measurement_method       '2\q--\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4888
_diffrn_reflns_theta_max         48.78
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type
'empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details
;
from \y-scan survey of 9 reflections (North, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.102
_refine_ls_extinction_coef       0.0138(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.292
_refine_ls_goodness_of_fit_obs   1.293
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_restrained_S_obs      1.293
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.8351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0974
_refine_ls_wR_factor_obs         0.0972
_reflns_number_observed          2849
_reflns_number_total             2862
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1400.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.8351P] 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^)+(0.0316P)^2^+1.8351P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        867.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006023