KRb2(NO3)2Cl: a New Birefringent Crystal Exhibiting Perovskite-Related Framework and Short Cutoff Edge
Zhang, Zhiyuan; Xu, Die; Wu, Zhencheng; Hu, Mei; Su, Xin; Huang, Yi-Neng; Dalton Transactions  (2023) –; doi:10.1039/D3DT02952B

data_7714080
_publ_section_title
;
 KRb2(NO3)2Cl: a New Birefringent Crystal Exhibiting Perovskite-Related
 Framework and Short Cutoff Edge
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02952B
_journal_year                    2023
_chemical_formula_moiety         'Cl K N2 O6 Rb2'
_chemical_formula_sum            'Cl K N2 O6 Rb2'
_chemical_formula_weight         369.51
_chemical_name_systematic        1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_audit_creation_date             2023-08-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1863(6)
_cell_length_b                   12.4072(7)
_cell_length_c                   5.8203(3)
_cell_measurement_reflns_used    161
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      16.35
_cell_measurement_theta_min      4.31
_cell_volume                     880.02(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6869
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.343
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.892
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0089(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0303P)^2^+1.3334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                978
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02952b2.cif
_cod_data_source_block           krbnocl
_cod_database_code               7714080
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.269
_shelx_estimated_absorpt_t_min   0.237
_olex2_refinement_description
;
;
_shelx_res_checksum              79134
_olex2_submission_original_sample_id 1
_olex2_submission_special_instructions 'No special instructions were received'