Tetraethylammonium trichlorido(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)zinc
Chao, Guo-Ping; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 69 (2013) m344–; doi:10.1107/S1600536813014323

data_2237807
_publ_section_title
;
 Tetraethylammonium
 trichlorido(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)zinc
;
_journal_coeditor_code           DS2232
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m344
_journal_paper_doi               10.1107/S1600536813014323
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C8 H20 N) [Zn Cl3 (C3 H7 N O)]'
_chemical_formula_moiety         'C8 H20 N +, C3 H7 Cl3 N O Zn -'
_chemical_formula_sum            'C11 H27 Cl3 N2 O Zn'
_chemical_formula_weight         375.07
_chemical_name_systematic
;
Tetraethylammonium
trichlorido(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)zinc
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3250(18)
_cell_length_b                   8.8409(13)
_cell_length_c                   16.721(2)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.46
_cell_volume                     1801.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10673
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                3310
_reflns_number_total             4047
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2232.cif
_cod_data_source_block           I
_cod_original_cell_volume        1801.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237807
_cod_database_fobs_code          2237807