Effects of the Alkali-Metal Cation Size on Molecular and Extended Structures: Formation of Coordination Polymers and Hybrid Materials in the Homologous Series [(4-Et-C6H4OM).(diox)n], M = Li, Na, K, Rb, Cs
Jeffrey A. Bertke; Allen G. Oliver; Kenneth W. Henderson; Inorganic Chemistry 51 (2012) 1020–1027; doi:10.1021/ic202158m

data_4328004
_publ_section_title
;
 Effects of the Alkali-Metal Cation Size on Molecular and Extended
 Structures: Formation of Coordination Polymers and Hybrid Materials in
 the Homologous Series [(4-Et-C6H4OM).(diox)n], M = Li, Na, K, Rb, Cs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1020
_journal_page_last               1027
_journal_paper_doi               10.1021/ic202158m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C9.66667 H10 O1.66667 Rb'
_chemical_formula_weight         238.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.4579(3)
_cell_length_b                   19.2403(6)
_cell_length_c                   21.0434(6)
_cell_measurement_reflns_used    8267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.16
_cell_measurement_theta_min      3.11
_cell_volume                     3019.56(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX detector'
_diffrn_measurement_method       'combination of omega and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13355
_diffrn_reflns_theta_full        69.36
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    6.431
_exptl_absorpt_correction_T_max  0.5381
_exptl_absorpt_correction_T_min  0.2661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.131
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.656
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.656
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                2460
_reflns_number_total             2721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202158m_Pnma.cif
_cod_data_source_block           pnma
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C29 H30 O5 Rb3'
_cod_original_formula_weight         714.94
_cod_original_formula_units_Z            4
_cod_database_code               4328004