Periodic Tendril Perversion and Helices in the AMoO<sub>2</sub>F<sub>3</sub> (A = K, Rb, NH<sub>4</sub>, Tl) Family.
Hancock, Justin C.; Nisbet, Matthew L.; Zhang, Weiguo; Halasyamani, P. Shiv; Poeppelmeier, Kenneth R.; Journal of the American Chemical Society 142 (2020) 6375–6380; doi:10.1021/jacs.0c01218

data_4134511
_publ_section_title
;
 Periodic Tendril Perversion and Helices in the
 AMoO<sub>2</sub>F<sub>3</sub> (A = K, Rb, NH<sub>4</sub>, Tl) Family.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6375
_journal_page_last               6380
_journal_paper_doi               10.1021/jacs.0c01218
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'F3 Mo O2 Tl'
_chemical_formula_sum            'F3 Mo O2 Tl'
_chemical_formula_weight         389.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.004(2)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   8.3492(3)
_cell_length_b                   13.4494(5)
_cell_length_c                   28.2717(10)
_cell_measurement_reflns_used    5909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.45
_cell_measurement_theta_min      3.02
_cell_volume                     3162.6(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.454
_diffrn_reflns_theta_min         1.446
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.353
_exptl_absorpt_correction_T_max  0.0852
_exptl_absorpt_correction_T_min  0.0169
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1554 before and 0.0881 after correction. The Ratio of minimum to maximum transmission is 0.1984. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.723
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.195
_refine_diff_density_max         7.756
_refine_diff_density_min         -5.144
_refine_diff_density_rms         0.818
_refine_ls_extinction_coef       0.000239(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             7701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01218_si_004.cif
_cod_data_source_block           wor
_cod_depositor_comments
'Adding full bibliography for 4134508--4134512.cif.'
_cod_database_code               4134511
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.050
_shelx_estimated_absorpt_t_min   0.028
_olex2_refinement_description
;
1. Others
 Fixed Sof: Tl3(0.5)
;
_shelx_res_checksum              3465
_shelx_hkl_checksum              97127
_olex2_submission_original_sample_id JCH_TlMoO2F3
_olex2_submission_special_instructions 'No special instructions were received'