Template or ligand? Different structural behaviours of aromatic amines in combination with zincophosphite networks
Holmes, William; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.; Acta Crystallographica Section E 74 (2018) 1411–1416; doi:10.1107/S2056989018012343

data_2242629
_publ_section_title
;
 Template or ligand? Different structural behaviours of aromatic amines in
 combination with zincophosphite networks
;
_journal_coeditor_code           CQ2027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1411
_journal_page_last               1416
_journal_paper_doi               10.1107/S2056989018012343
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C5 H7 N2 O)[Zn (H P O3)2], 2H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 O +), H2 O6 P2 Zn 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H20 N4 O10 P2 Zn'
_chemical_formula_weight         483.61
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(2-amino-3-hydroxypyridinium)
[zinc-di-\m-phosphonato] dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.861(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5172(3)
_cell_length_b                   7.4210(2)
_cell_length_c                   23.5592(5)
_cell_measurement_reflns_used    11223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0120
_cell_measurement_theta_min      3.3500
_cell_volume                     1834.58(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RCD3): Kappa single CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       lath
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.934
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0553P)^2^+0.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                7166
_reflns_number_total             8399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2027sup1.cif
_cod_data_source_block           I
_cod_database_code               2242629
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              56841
_shelx_res_checksum              78086
_cod_database_fobs_code 2242629