New rubidium zinc hydrogen phosphate, Rb2Zn2(HPO4)(3): Synthesis, crystal structure, and P-31 single-crystal nmr
Torben R. Jensen; Rita G. Hazell; Thomas Vosegaard; Hans J. Jakobsen; Inorganic Chemistry 39 (2000) 2026–2032; doi:10.1021/ic9906757

data_6000515
_publ_contact_author             'Torben R. Jensen'
_publ_contact_author_address
;  Condensed Matter Physics and Chemistry Department
   Risoe National Laboratory
   Postbox 49
   Frederiksborgvej 399
   DK-4000 Roskilde
   Denmark
;
_publ_contact_author_email       torben.rene.jensen@risoe.dk
_publ_contact_author_fax         '+45 4677 4790'
_publ_contact_author_phone       '+45 4677 4745'
_publ_section_title
;
 New rubidium zinc hydrogen phosphate, Rb2Zn2(HPO4)(3): Synthesis, crystal
 structure, and P-31 single-crystal nmr
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2026
_journal_page_last               2032
_journal_paper_doi               10.1021/ic9906757
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     Rb~2~Zn~2~(HPO~4~)~3~
_chemical_formula_sum            'H3 O12 P3 Rb2 Zn2'
_chemical_formula_weight         589.63
_chemical_name_systematic        'dirubidium dizinc tri monohydrogenphosphate'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 96.100(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.5880(4)
_cell_length_b                   12.7170(8)
_cell_length_c                   7.5827(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    120
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1207.0(1)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
 ATOMS ver. 4.0
 E. Dowty (1997), Program ATOMS 4.0, Shape Software,
 521 Hidden Valley Road, Kingsport, TN 37663, USA
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement
;
 KRYSTAL
 Hazell,A. (1995). KRYSTAL, An integrated system of
 crystallographic programs. Aarhus University, Denmark.

 Modified ORFLS(1962)
 Busing,W.T., Martin,K.O. & Levy,H.A. (1962). ORFLS. Report
 ORNL-TM-305. Oak Ridge National Laboratory, Tennessee, USA.
;
_computing_structure_solution
;
 SIR92
 Altomare,A., Cascarano,G., Giacovazzo,C., Guagliardi,A.,
 Burla,M.C., Polidori,G. & Camalli,M. (1994).
 J.Appl. Cryst. 27, 435.
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14836
_diffrn_reflns_reduction_process 14836
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    12.32
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.0(2)
_refine_diff_density_min         -1.6(2)
_refine_ls_extinction_coef       37(3)
_refine_ls_extinction_method
;
B-C type 1
Lorentzian isotropic (1974)B-C
;
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.157
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2691
_reflns_number_total             3698
_reflns_observed_criterion       I>3\s(I)
_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
'1/{[\s~cs~(F^2^)+F^2^]^1/2^-|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~cs~(F^2^)+F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               6000515