A new polymorph of LiZnPO4·H2O; synthesis, crystal structure and thermal transformation
Jensen, Torben R.; Journal of the Chemical Society, Dalton Transactions  (1998) 2261–; doi:10.1039/a802113i

data_7028168
_publ_section_title
;
 A new polymorph of LiZnPO4&#x00B7;H2O; synthesis, crystal structure and
 thermal transformation&#x200A;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2261
_journal_paper_doi               10.1039/a802113i
_journal_year                    1998
_chemical_formula_analytical     LiZnPO4.H2O
_chemical_formula_structural     \b-LiZnPO4.H2O
_chemical_formula_sum            'H2 Li O5 P Zn'
_chemical_formula_weight         185.30
_chemical_name_systematic
; 
 Lithium zinc phosphate hydrate 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2b 2a'
_symmetry_space_group_name_H-M   'P 21 a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0224(9)
_cell_length_b                   16.5596(15)
_cell_length_c                   5.0126(5)
_cell_measurement_temperature    293(2)
_cell_volume                     831.93(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3348
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    6.189
_exptl_absorpt_correction_T_max  0.6383
_exptl_absorpt_correction_T_min  0.3748
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.959
_exptl_crystal_density_meas      3.01
_exptl_crystal_density_method    'Pycnometer, water'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Some crystals were bisected by fault planes suggesting
 that the crystals are possibly twins.
;
_refine_ls_abs_structure_Flack   0.62(2)
_refine_ls_extinction_coef       0.0129(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment
'H atoms found by diff. Fourier but not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+7.0140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0718
_refine_ls_wR_factor_obs         0.0717
_reflns_number_observed          1350
_reflns_number_total             1359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            I802113sup1.cif
_cod_data_source_block           jf
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+7.0140P] 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^)+(0.0251P)^2^+7.0140P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7028168