Consistent zincophosphite 4-ring 'ladder' chain structural motif with isomeric ligands.
Wark, Stephen; Lyons, Megan J.; Slawin, Alexandra M. Z.; Harrison, William T. A.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 272–279; doi:10.1107/S2056989023002062

data_2244225
_publ_section_title
;
 Consistent zincophosphite 4-ring 'ladder' chain structural motif with
 isomeric ligands.
;
_journal_coeditor_code           PK2681
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              272
_journal_page_last               279
_journal_paper_doi               10.1107/S2056989023002062
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Zn (H P O3) (C6 H8 N2)], 0.5H2 O'
_chemical_formula_moiety         '2(C6 H9 N2 O3 P Zn), H2 O'
_chemical_formula_sum            'C12 H20 N4 O7 P2 Zn2'
_chemical_formula_weight         525.00
_chemical_name_systematic
;
Poly[[(2-amino-3-methylpyridine)-\m~3~-phosphonato-zinc] hemihydrate]
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.974(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.282(6)
_cell_length_b                   5.19260(10)
_cell_length_c                   17.738(5)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     1893.9(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Pilatus 200K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22221
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.981
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_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^)+(0.0230P)^2^+2.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1644
_reflns_number_total             1729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2681sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2244225--2244229.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2244225
_cod_database_fobs_code          2244225
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              30995
_shelx_res_checksum              30487