Synthesis and characterization of a novel open-framework nickel?zinc phosphite with intersecting three-dimensional 16-ring channels
Lin, Zhi-En; Zhang, Jie; Zheng, Shou-Tian; Yang, Guo-Yu; Journal of Materials Chemistry 14 (2004) 1652–; doi:10.1039/b402321h

data_7204854
_publ_section_title
;
 Synthesis and characterization of a novel open-framework nickel?zinc
 phosphite with intersecting three-dimensional 16-ring channels
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1652
_journal_paper_doi               10.1039/b402321h
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C4 H18 N3 Ni O10 P3 Zn2'
_chemical_formula_weight         550.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.997(2)
_cell_angle_beta                 94.614(2)
_cell_angle_gamma                115.952(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5848(6)
_cell_length_b                   9.1884(6)
_cell_length_c                   11.9256(8)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.79
_cell_volume                     806.81(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4202
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0286(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0516P)^2^+3.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                2696
_reflns_number_total             2825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402321h.txt
_cod_data_source_block           2
_cod_original_cell_volume        806.81(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204854
_refine_ls_r_factor_ref          0.0406