Poly[(μ~3~-hydrogenphosphato)(4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^)zinc]
Aitenneite, Hafid; El Bouari, Abdeslam; Sebti, Said; Saadi, Mohamed; El Ammari, Lahcen; Adil, Karim; Acta Crystallographica Section E 68 (2012) m1426–m1427; doi:10.1107/S1600536812044182

data_2236624
_publ_section_title
;
 Poly[(\m~3~-hydrogenphosphato)(4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^)zinc]
;
_journal_coeditor_code           SJ5276
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1426
_journal_page_last               m1427
_journal_paper_doi               10.1107/S1600536812044182
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (H P O4) (C2 H3 N3)]'
_chemical_formula_moiety         'C2 H4 N3 O4 P Zn'
_chemical_formula_sum            'C2 H4 N3 O4 P Zn'
_chemical_formula_weight         230.42
_chemical_name_systematic
;
Poly[(\m~3~-hydrogenphosphato)(4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^)zinc]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5467(13)
_cell_length_b                   8.4344(12)
_cell_length_c                   8.9674(13)
_cell_measurement_reflns_used    3318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.24
_cell_measurement_theta_min      4.08
_cell_volume                     646.43(16)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        40.24
_diffrn_reflns_theta_max         40.24
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.459
_refine_diff_density_min         -1.403
_refine_ls_abs_structure_details 'Flack (1983), 1184 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                3207
_reflns_number_total             3318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5276.cif
_cod_data_source_block           I
_cod_database_code               2236624
_cod_database_fobs_code          2236624