<i>catena</i>-Poly[[(tetrahydrofuran-κ<i>O</i>)potassium]-μ-(η^5^:η^5^)-2,3,4,5-tetramethyl-1-<i>n</i>-pentylcyclopentadienyl]
Seidel, Rüdiger W.; Ganesamoorthy, Chelladurai; Loerke, Sinah; Winter, Manuela V.; Gemel, Christian; Fischer, Roland A.; Acta Crystallographica Section C 69 (2013) 573–576; doi:10.1107/S0108270113011074

data_2019001
_publ_section_title
;
 <i>catena</i>-Poly[[(tetrahydrofuran-\k<i>O</i>)potassium]-\m-(\h^5^:\h^5^)-2,3,4,5-tetramethyl-1-<i>n</i>-pentylcyclopentadienyl]
;
_journal_coeditor_code           SK3485
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              573
_journal_page_last               576
_journal_paper_doi               10.1107/S0108270113011074
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[K (C14 H23) (C4 H8 O)]'
_chemical_formula_moiety         'C18 H31 K O'
_chemical_formula_sum            'C18 H31 K O'
_chemical_formula_weight         302.53
_chemical_name_systematic
<i>catena</i>-Poly[[(tetrahydrofuran-\k<i>O</i>)potassium]-\m-(\h^5^:\h^5^)-2,3,4,5-tetramethyl-1-<i>n</i>-pentylcyclopentadienyl]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.891(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5883(3)
_cell_length_b                   10.3101(2)
_cell_length_c                   15.5888(4)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      74.1454
_cell_measurement_theta_min      3.8252
_cell_volume                     1855.71(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      112(2)
_diffrn_detector_area_resol_mean 10.4372
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20699
_diffrn_reflns_theta_full        73.000
_diffrn_reflns_theta_max         74.314
_diffrn_reflns_theta_min         4.573
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK in CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.7513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3112
_reflns_number_total             3715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3485.cif
_cod_data_source_block           I
_cod_original_cell_volume        1855.72(8)
_cod_database_code               2019001
_cod_database_fobs_code          2019001
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              71746
_shelx_res_checksum              49934
_shelxl_version_number           20.13