Hybrid organic-inorganic crystal structure of 4-(di-methyl-amino)-pyridinium di-methyl-ammonium tetra-chlorido-lead(II).
Benson, Cassidy A.; Bateman, Gage; Cox, Jordan M.; Benedict, Jason B.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1670–1673; doi:10.1107/S2056989017014062

data_2312022
_publ_section_title
;
 Hybrid organic-inorganic crystal structure of
 4-(di-methyl-amino)-pyridinium di-methyl-ammonium
 tetra-chlorido-lead(II).
;
_journal_coeditor_code           NR2065
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1670
_journal_page_last               1673
_journal_paper_doi               10.1107/S2056989017014062
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C2 H8 N) (C7 H11 N2) [Pb Cl4]'
_chemical_formula_moiety         'C2 H8 N +, C7 H11 N2 +, Cl4 Pb 2-'
_chemical_formula_sum            'C9 H19 Cl4 N3 Pb'
_chemical_formula_weight         518.26
_chemical_name_systematic
;
4-Dimethylaminopyridinium dimethylammonium tetrachloridolead(II)
;
_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_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0813(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0965(11)
_cell_length_b                   19.120(2)
_cell_length_c                   7.5453(8)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.580
_cell_measurement_theta_min      3.408
_cell_volume                     1600.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.192
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0130
_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^)+(0.0197P)^2^+0.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0335
_reflns_number_gt                2398
_reflns_number_total             2461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nr2065sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312022
_shelx_hkl_checksum              14184
_shelx_res_checksum              16317
_cod_database_fobs_code 2312022