The Triclinic Room-Temperature Modification of K~2~MgWO~2~(PO~4~)~2~
Peuchert, U.; Bohatý, L.; Schreuer, J.; Acta Crystallographica Section C 53 (1997) 11–14; doi:10.1107/S0108270196011389

data_2005873
_publ_section_title
;
 The Triclinic Room-Temperature Modification of K~2~MgWO~2~(PO~4~)~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              11
_journal_page_last               14
_journal_paper_doi               10.1107/S0108270196011389
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         K~2~MgWO~2~(PO~4~)2
_chemical_formula_sum            'K2 Mg O10 P2 W'
_chemical_formula_weight         508.30
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.28(2)
_cell_angle_beta                 90.52(2)
_cell_angle_gamma                90.11(2)
_cell_formula_units_Z            4
_cell_length_a                   9.141(2)
_cell_length_b                   9.160(2)
_cell_length_c                   10.736(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      11.70
_cell_volume                     898.9(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ATOMS (Dowty, 1989)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10336
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        none
_diffrn_standards_number
;
3 intensity reflections monitored every 120 min;
1 orientation reflection monitored every 250 reflections
;
_exptl_absorpt_coefficient_mu    14.245
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   'empirical via \y scans (SDP; Frenz, 1978)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.35
_refine_diff_density_min         -1.99
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.021(4)
_refine_ls_extinction_coef       0.0270(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_obs          0.0213
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.03P)^2^ + 0.64P]
where P = (F~o~^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0514
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          10025
_reflns_number_total             10336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1148.cif
_cod_data_source_block           KMgWP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        898.8(4)
_cod_original_formula_sum        'K2 Mg W P2 O10'
_cod_database_code               2005873