Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~
Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik; Acta Crystallographica Section B 59 (2003) 588–595; doi:10.1107/S0108768103018688

data_2103976
_publ_section_title
;
 Phase transitions in KTP isostructures: correlation between structure
 and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              588
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768103018688
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ge0.121 O10 P2 Rb2 Ti1.879'
_chemical_formula_structural     Rb2(Ti)(Ge0.121Ti0.879)O2(PO4)2
_chemical_formula_sum            'Ge0.121 O10 P2 Rb2 Ti1.879'
_chemical_formula_weight         491.62
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9386(18)
_cell_length_b                   6.5085(8)
_cell_length_c                   10.4408(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      19.57
_cell_volume                     879.23(18)
_computing_cell_refinement
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
SMART (Siemens, 1995)
;
_computing_data_reduction
;
SAINT (Siemens, 1995) and SADABS (Sheldrick, 2001)
;
_computing_molecular_graphics
;
ORTEPIII for Windows (Farrugia, 1997)
;
_computing_publication_material
;
Xtal3.71 (Hall et al., 2000) programs: BONDLA; ATABLE; CIFIO
;
_computing_structure_refinement
;
Xtal3.71 (Hall et al., 2000) program: CRYLSQ
;
_computing_structure_solution
;
Atomic parameters from Norberg et al. (2000)
;
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    13.527
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.714
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             916.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details 'Flack (1983) parameter refined'
_refine_ls_abs_structure_Flack   0.429(8)
_refine_ls_extinction_coef       40E1(10)
_refine_ls_extinction_expression
'Zachariasen, 1967; Larson (1970), Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.00039
_refine_ls_shift/su_mean         0.000019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.032
_refine_ls_wR_factor_gt          0.032
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                2513
_reflns_number_total             2513
_reflns_threshold_expression     'F > 0\s(F)'
_cod_data_source_file            os0109.cif
_cod_data_source_block           GeRTP1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'p 2c -2n'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2103976