Crystal structure of <i>catena</i>-poly[[potassium-tri-μ-dimethylacetamide-κ^6^<i>O</i>:<i>O</i>] iodide]
Comanescu, Cezar-Catalin; Oliver, Allen G.; Acta Crystallographica Section E 70 (2014) 196–198; doi:10.1107/S1600536814020005

data_2239992
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[potassium-tri-\m-dimethylacetamide-\k^6^<i>O</i>:<i>O</i>]
 iodide]
;
_journal_coeditor_code           ZL2601
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              196
_journal_page_last               198
_journal_paper_doi               10.1107/S1600536814020005
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[K (C4 H9 N O)3] I'
_chemical_formula_moiety         'C12 H27 K1 N3 O3 +, I-'
_chemical_formula_sum            'C12 H27 I K N3 O3'
_chemical_formula_weight         427.365
_chemical_name_systematic
;
<i>catena</i>-Poly[[potassium-tri-\m-dimethylacetamide-\k^6^<i>O</i>:<i>O</i>]
iodide]
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.9776(8)
_cell_length_b                   11.9776(8)
_cell_length_c                   7.3455(7)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.72
_cell_volume                     912.62(12)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.265
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0227P)^2^+1.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1194
_reflns_number_total             1248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2601sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        912.62(15)
_cod_original_formula_sum        'C12 H27 I1 K1 N3 O3'
_cod_database_code               2239992
_cod_database_fobs_code          2239992
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              34858
_shelx_res_checksum              42921
_shelxl_version_number           .2013