Structure Solution of the High-Pressure Phase of CuWO4and Evolution of the Jahn‒Teller Distortion
Ruiz-Fuertes, J.; Friedrich, A.; Pellicer-Porres, J.; Errandonea, D.; Segura, A.; Morgenroth, W.; Haussühl, E.; Tu, C.-Y.; Polian, A.; Chemistry of Materials 23 (2011) 4220–; doi:10.1021/cm201592h

data_4000808
_publ_section_title
;
 Structure Solution of the High-Pressure Phase of CuWO4and Evolution of
 the Jahn--Teller Distortion
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4220
_journal_paper_doi               10.1021/cm201592h
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Cu O4 W'
_chemical_formula_weight         311.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.64(3)
_cell_angle_beta                 92.39(3)
_cell_angle_gamma                82.93(3)
_cell_formula_units_Z            2
_cell_length_a                   4.6950(10)
_cell_length_b                   5.8320(10)
_cell_length_c                   4.8760(10)
_cell_measurement_temperature    293(2)
_cell_volume                     132.34(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1769
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    51.245
_exptl_crystal_density_diffrn    7.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             270
_refine_diff_density_max         3.149
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.639
_refine_ls_extinction_coef       0.029(3)
_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_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+9.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                601
_reflns_number_total             617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201592h_si_003.cif
_cod_data_source_block           cuwo100k
_cod_depositor_comments
'Adding full bibliography for 4000806--4000809.cif.'
_cod_database_code               4000808