Strategies for the synthesis of porous metal phosphonate materialsBasis of a presentation given at Materials Discussion No. 5, 22???25 September 2002, Madrid, Spain.
Hix, Gary B.; Turner, Adele; Kariuki, Benson M.; Tremayne, Maryjane; MacLean, Elizabeth J.; Journal of Materials Chemistry 12 (2002) 3220–; doi:10.1039/b204131f

data_7205031
_publ_section_title
;
 Strategies for the synthesis of porous metal phosphonate materialsBasis
 of a presentation given at Materials Discussion No. 5, 22???25 September
 2002, Madrid, Spain.
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3220
_journal_paper_doi               10.1039/b204131f
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C H3 Cu O4 P'
_chemical_formula_weight         173.54
_chemical_melting_point          decomposes
_chemical_name_common            'copper hydroxymethylphosphonate'
_chemical_name_systematic        'copper 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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   16.1240(17)
_cell_length_b                   16.1240(17)
_cell_length_c                   7.6023(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     1711.7(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3951
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    6.029
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.619
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.619
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                883
_reflns_number_total             1045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204131f.txt
_cod_data_source_block           ejm39
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7205031