A novel layered templated lithium zinc phosphate prepared by an unusual solution mediated technique
Jensen, Torben R.; Hazell, Rita G.; Chemical Communications  (1999) 371–; doi:10.1039/a809272i

data_7115197
_publ_contact_author
;  Torben R. Jensen
   Chemistry Department
   University of Odense
   DK-5230 Odense M
   Denmark
;
_publ_section_title
;
 A novel layered templated lithium zinc phosphate prepared by an unusual
 solution mediated technique
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              371
_journal_paper_doi               10.1039/a809272i
_journal_year                    1999
_chemical_formula_structural     LiZn(HPO~4~)(PO~4~).enH~2~.H~2~O
_chemical_formula_sum            'C2 H13 Li N2 O9 P2 Zn'
_chemical_formula_weight         343.41
_chemical_name_systematic
; 
 Lithium zinc monohydrogenphosphate phosphate ethylenediamine dication
 hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 91.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.068(2)
_cell_length_b                   5.3034(6)
_cell_length_c                   21.065(3)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2017.3(4)
_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(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4108
_diffrn_reflns_reduction_process 4108
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangle, plate'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.25(6)
_refine_diff_density_min         -0.22(6)
_refine_ls_extinction_coef       95(19)
_refine_ls_extinction_method
;                                  
Becker-Coppens type 1, Lorentzian isotropic
Becker,P.J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.
;
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsq
_refine_ls_weighting_details     'w = 1/[\s~cs~(F^2^)+0.03F^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1122
_reflns_number_total             1616
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            809272i.txt
_cod_data_source_block           crystal
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'
(16 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s~cs~(F^2^)+0.03F^2^]^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^)+0.03F^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115197