Experimental Electron Density Study of NaH~2~PO~4~ at 30 K
Ichikawa, M.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 54 (1998) 29–34; doi:10.1107/S0108768197009622

data_2105507
_publ_section_title
;
 Experimental Electron Density Study of NaH~2~PO~4~ at 30 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.1107/S0108768197009622
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Na H2 P O4'
_chemical_formula_sum            'H2 Na O4 P'
_chemical_formula_weight         119.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.827(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.8093(8)
_cell_length_b                   13.3936(10)
_cell_length_c                   7.2786(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    30
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      25.00
_cell_volume                     663.01(13)
_computing_cell_refinement       'LATCON (Lundgren, 1983)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'Stoe-DATR (Lundgren, 1983)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'DISTAN (Lundgren, 1983)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_diffrn_ambient_temperature      30
_diffrn_measurement_device       Huber-Stoe-ARACOR
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8836
_diffrn_reflns_theta_max         52.50
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        3.26
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  .9129
_exptl_absorpt_correction_T_min  .8768
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'truncated pyramid'
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .09
_refine_diff_density_max         .28
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       5600.000
_refine_ls_extinction_method
'Isotropic type I, Lorentzian (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.202
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8836
_refine_ls_R_factor_all          .0207
_refine_ls_R_factor_obs          .0207
_refine_ls_shift/esd_max         .100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0303
_refine_ls_wR_factor_obs         .0303
_reflns_number_observed          8836
_reflns_number_total             7760
_reflns_observed_criterion       'Inet >- 15.0\s(Inet)'
_cod_data_source_file            ab0376.cif
_cod_data_source_block           NAH2PO4-30K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (215
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (36
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (12
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (13 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 '1/\s^2^(F^2^)' 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^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        663.00(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H2 O4 Na P'
_cod_database_code               2105507