Synthesis and Structural Characterization of Zn(O3PCH2OH), a New Microporous Zinc Phosphonate
Gary B. Hix; Benson M. Kariuki; Simon Kitchin; Maryjane Tremayne; Inorganic Chemistry 40 (2001) 1477–1481; doi:10.1021/ic000943x

data_4319456
_publ_section_title
;
 Synthesis and Structural Characterization of Zn(O3PCH2OH), a New
 Microporous Zinc Phosphonate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1477
_journal_page_last               1481
_journal_paper_doi               10.1021/ic000943x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C H3 O4 P Zn'
_chemical_formula_weight         175.37
_chemical_melting_point          decomposes
_chemical_name_common            'zinc hydroxymethylphosphonate'
_chemical_name_systematic        'zinc hydroxymethylphosphonate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 90.000(3)
_cell_angle_gamma                120.000(3)
_cell_formula_units_Z            18
_cell_length_a                   15.970(3)
_cell_length_b                   15.970(2)
_cell_length_c                   7.783(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.00
_cell_volume                     1719.0(6)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-Axis II diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3567
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.715
_exptl_absorpt_correction_T_max  0.7301
_exptl_absorpt_correction_T_min  0.1342
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0215P)^2^+8.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                675
_reflns_number_total             678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000943x.cif
_cod_data_source_block           znhmp
_cod_original_cell_volume        1719.1(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4319456