Synthesis, structural characterization and computational studies of catena-poly[chlorido[μ<sub>3</sub>-(pyridin-1-ium-3-yl)phosphonato-κ<sup>3</sup>O:O':O'']zinc(II)].
Wilk-Kozubek, Magdalena; Jarzembska, Katarzyna N.; Janczak, Jan; Videnova-Adrabinska, Veneta; Acta crystallographica. Section C, Structural chemistry 73 (2017) 363–368; doi:10.1107/S2053229617004478

data_2311872
_publ_section_title
;
 Synthesis, structural characterization and computational studies of
 catena-poly[chlorido[\m<sub>3</sub>-(pyridin-1-ium-3-yl)phosphonato-\k<sup>3</sup>O:O':O'']zinc(II)].
;
_journal_coeditor_code           LY3044
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              363
_journal_page_last               368
_journal_paper_doi               10.1107/S2053229617004478
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn (C5 H5 N O3 P) Cl]'
_chemical_formula_moiety         'C5 H5 Cl N O3 P Zn'
_chemical_formula_sum            'C5 H5 Cl N O3 P Zn'
_chemical_formula_weight         258.89
_chemical_name_systematic
<i>catena</i>-Poly[chlorido[\m~3~-(pyridin-1-ium-3-yl)phosphonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']zinc(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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.260(3)
_cell_length_b                   11.750(2)
_cell_length_c                   10.334(2)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.11
_cell_volume                     1829.9(6)
_computing_cell_refinement
;
CrysAlis RED (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis RED (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11615
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.318
_diffrn_reflns_theta_min         3.109
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.831822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1633
_reflns_number_total             2323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3044sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1830.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311872
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.706
_shelx_hkl_checksum              62576
_shelx_res_checksum              54381