Refinement of the structure of synthetic sodium zinc monophosphate
J. Yamakawa; I. Watanabe; A. Kawahara; Acta Crystallographica Section C 50 (1994) 979–980; doi:10.1107/S0108270193014337

data_2009893
_publ_contact_author
;
     Prof. A. Kawahara
     Department of Earth Sciences
     Faculty of Science
     Okayama University
     Tsushima-Naka, 3 - 1 - 1
     Okayama 700, Japan
;
_publ_section_title
;
 Refinement of the structure of synthetic sodium zinc monophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              979
_journal_page_last               980
_journal_paper_doi               10.1107/S0108270193014337
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     Zn~2~NaH(PO~4~)~2~
_chemical_formula_sum            'H Na O8 P2 Zn2'
_chemical_formula_weight         344.70
_chemical_name_systematic        'sodium zinc monophosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'By a text editor'
_cell_angle_alpha                100.44(2)
_cell_angle_beta                 105.79(2)
_cell_angle_gamma                96.94(2)
_cell_formula_units_Z            2
_cell_length_a                   8.621(2)
_cell_length_b                   8.799(2)
_cell_length_c                   5.1150(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      20
_cell_volume                     361.20(15)
_computing_cell_refinement
;
AFC/MSC Diffractometer Control
Program. (Rigaku Corporation, 1991)
;
_computing_data_collection
;
AFC/MSC Diffractometer Control Program.
(Rigaku Corporation, 1991)
;
_computing_data_reduction
;
AFC/MSC Diffractometer Control Program
(Rigaku Corporation, 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  ' LISTHKL (Yamakawa & Kawahara, 1992)'
_computing_structure_refinement  'RSFLS-4, UNICS (Sakurai, 1971)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1799
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.17
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.01
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment
; The position of the H atoms were determined
from F~o~-F~c~ syntheses and confirmed by the calculation of the sum
of electrostatic charges around connected O atoms (Brown & Wu, 1976).
;
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1394
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1394
_reflns_number_total             1799
_reflns_observed_criterion       'F > 3\sF'
_cod_data_source_file            oh1061.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        361.10(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009893