Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network.
Vermeer, Michael J DeVries; Zhang, Xiuwen; Trimarchi, Giancarlo; Donakowski, Martin D.; Chupas, Peter J.; Poeppelmeier, Kenneth R.; Zunger, Alex; Journal of the American Chemical Society 137 (2015) 11383–11390; doi:10.1021/jacs.5b06182

data_4124306
_publ_section_title
;
 Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on
 Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional
 Inorganic Network.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11383
_journal_page_last               11390
_journal_paper_doi               10.1021/jacs.5b06182
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Cu Te, Rb '
_chemical_formula_sum            'Cu Rb Te'
_chemical_formula_weight         276.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4658(3)
_cell_length_b                   4.3760(2)
_cell_length_c                   13.3745(6)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.533
_cell_measurement_theta_min      3.046
_cell_volume                     378.42(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    25.834
_exptl_absorpt_correction_T_max  0.6823
_exptl_absorpt_correction_T_min  0.3489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1381 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.5114.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            GREY
_exptl_crystal_density_diffrn    4.855
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.034
_refine_diff_density_max         3.302
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+3.3238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                551
_reflns_number_total             614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06182_si_002.cif
_cod_data_source_block           rbcute_2015
_cod_depositor_comments          'Adding full bibliography for 4124306.cif.'
_cod_database_code               4124306
_shelx_estimated_absorpt_t_max   0.474
_shelx_estimated_absorpt_t_min   0.331
_olex2_refinement_description
;
;
_shelx_res_checksum              2001
_shelx_hkl_checksum              66133
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'