Synthesis and crystal structure of CuZrTiO5—A new crystal structure type
Troitzsch, Ulrike; Christy, Andrew G.; Willis, Anthony C.; Ellis, David J.; Journal of Solid State Chemistry 183 (2010) 668–675; doi:10.1016/j.jssc.2010.01.005

data_1563702
_publ_section_title
;
 Synthesis and crystal structure of CuZrTiO5---A new crystal structure
 type
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              668
_journal_page_last               675
_journal_paper_doi               10.1016/j.jssc.2010.01.005
_journal_volume                  183
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        local
_chemical_formula_moiety         'Cu O5 Ti Zr'
_chemical_formula_sum            'Cu O5 Ti Zr'
_chemical_formula_weight         282.66
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.5871(3)
_cell_length_b                   6.6968(4)
_cell_length_c                   14.6679(9)
_cell_measurement_reflns_used    7854
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.6
_cell_volume                     352.35(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5421
_diffrn_reflns_theta_full        28.533
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         3.344
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.980
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.90
_refine_diff_density_min         -1.28
_refine_ls_abs_structure_details
;
Flack (1983), 388 Friedel-pairs.
The crystal is inversion twinned.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000232
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 2.33P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0792
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0792
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                932
_reflns_number_total             1022
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.2761(5)
_cod_data_source_file            JSSC-2010-183-668.cif
_cod_data_source_block           cry0802
_cod_database_code               1563702