Poly[3-methylpyridinium [(μ2-dihydrogen phosphito)bis(μ3-hydrogen phosphito)dizinc]]
Love-Jennings, Jago G.; McKay, Aidan P.; Cordes, David B.; Harrison, William T. A.; IUCrData 9 (2024) x240345–; doi:10.1107/S2414314624003456

data_1571496
_publ_section_title
;
 Poly[3-methylpyridinium [(\m2-dihydrogen phosphito)bis(\m3-hydrogen
 phosphito)dizinc]]
;
_journal_coeditor_code           TK4104
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240345
_journal_paper_doi               10.1107/S2414314624003456
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C6 H8 N) [Zn2 (H P O3)2 (H2 P O3)]'
_chemical_formula_moiety         'C6 H8 N +, H4 O9 P3 Zn2 -'
_chemical_formula_sum            'C6 H12 N O9 P3 Zn2'
_chemical_formula_weight         465.82
_chemical_name_systematic
;
Poly[3-methylpyridinium [(\m~2~-dihydrogen phosphito)bis(\m~3~-hydrogen
phosphito)dizinc]]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                79.126(4)
_cell_angle_beta                 82.732(4)
_cell_angle_gamma                67.279(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8428(5)
_cell_length_b                   9.2779(6)
_cell_length_c                   9.9343(4)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3970
_cell_measurement_theta_min      2.0830
_cell_volume                     736.99(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       \w
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.583
_diffrn_reflns_theta_min         2.091
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       bar
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2491
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4104.cif
_cod_data_source_block           I
_cod_database_code               1571496
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              18376
_shelx_res_checksum              41865