The inorganic‒organic hybrid zinc phosphite poly[(μ~3~-hydrogen phosphito-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')(piperidin-1-ium-4-carboxylate-κ<i>O</i>)zinc(II)]
Wang, Guo-Ming; Zhao, Xiao-Meng; Zhang, Xiao; Bao, Zhen-Zhen; Acta Crystallographica Section C 70 (2014) 289–291; doi:10.1107/S2053229614003118

data_2019496
_publ_section_title
;
 The inorganic--organic hybrid zinc phosphite poly[(\m~3~-hydrogen
 phosphito-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')(piperidin-1-ium-4-carboxylate-\k<i>O</i>)zinc(II)]
;
_journal_coeditor_code           FG3318
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1107/S2053229614003118
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (H P O3) (C6 H11 N O2)]'
_chemical_formula_moiety         'C6 H12 N O5 P Zn'
_chemical_formula_sum            'C6 H12 N O5 P Zn'
_chemical_formula_weight         274.51
_chemical_name_systematic
'Poly[(\m~3~-hydrogen phosphito-\k^3^<i>O</i>:<i>O</i>':<i>O</i>')(piperidin-1-ium-4-carboxylate-\k<i>O</i>)zinc(II)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2729(3)
_cell_length_b                   9.8483(5)
_cell_length_c                   10.6510(3)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     981.57(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.3072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1948
_reflns_number_total             2245
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fg3318sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        981.57(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019496
_cod_database_fobs_code          2019496