A new layered zinc phosphate templated by protonated isonicotinate, [Zn~2~(C~6~H~5~NO~2~)~2~(HPO~4~)~2~]
Guang-Sheng Guo; Yong-Ge Wei; Jing Li; Ying Wang; Hong-You Guo; Acta Crystallographica Section C 61 (2005) m87–m89; doi:10.1107/S0108270104031671

data_2014763
_publ_section_title
;
 A new layered zinc phosphate templated by protonated isonicotinate,
 [Zn~2~(C~6~H~5~NO~2~)~2~(HPO~4~)~2~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m87
_journal_page_last               m89
_journal_paper_doi               10.1107/S0108270104031671
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C6 H5 N1 O2)2 (H P O4)2]'
_chemical_formula_moiety         '(C6 H6 N1 O6 P Zn)2'
_chemical_formula_sum            'C12 H12 N2 O12 P2 Zn2'
_chemical_formula_weight         568.92
_chemical_name_systematic
;
Poly[bis[(pyridine-4-carboxylato)zinc(II)]-di-\m~3~-phosphato]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.560(4)
_cell_length_b                   8.5138(17)
_cell_length_c                   10.387(2)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      31.858
_cell_measurement_theta_min      2.593
_cell_volume                     1802.8(6)
_computing_cell_refinement
;
SMART
;
_computing_data_collection
;
SMART (Bruker, 1997--2000)
;
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
XP (Siemens 1990)
;
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean '15X15 microns'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17073
_diffrn_reflns_theta_full        33.49
_diffrn_reflns_theta_max         33.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.6460
_exptl_absorpt_correction_T_min  0.5640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5343
_reflns_number_total             6748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014763
_cod_database_fobs_code          2014763