RbMo2P3O14 with Large Birefringence Mainly Induced by Highly Distorted [MoO6] in the Uncommon [Mo2P3O14]∞ Layers
Zhang, Rui; Su, Xin; Zhang, Jie; Xiong, Mingyao; Huang, Yi-Neng; Dalton Transactions  (2021) –; doi:10.1039/D1DT03285B

data_7708762
_publ_section_title
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 RbMo2P3O14 with Large Birefringence Mainly Induced by Highly Distorted
 [MoO6] in the Uncommon [Mo2P3O14]\\infty Layers
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03285B
_journal_year                    2021
_chemical_formula_moiety         'Mo2 O14 P3 Rb'
_chemical_formula_sum            'Mo2 O14 P3 Rb'
_chemical_formula_weight         594.26
_chemical_name_systematic        RbMoPO
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
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2021-08-25 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 96.1210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0271(3)
_cell_length_b                   6.3124(2)
_cell_length_c                   11.9022(4)
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.55
_cell_volume                     599.65(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    6.599
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.422(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0233P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2701
_reflns_number_total             2781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03285b2.cif
_cod_data_source_block           1
_cod_database_code               7708762
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.578(10)
 0.422(10)
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_olex2_submission_special_instructions 'No special instructions were received'