The synthesis and crystal structure of a new open-framework zincophosphate UiO‐17
Kongshaug, Kjell Ove; Fjellvåg, Helmer; Lillerud, Karl Petter; Journal of Materials Chemistry 9 (1999) 3119–; doi:10.1039/a905886i

data_7217100
_publ_section_title
;
 The synthesis and crystal structure of a new open-framework
 zincophosphate UiO&#x2010;17
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3119
_journal_paper_doi               10.1039/a905886i
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C8 H28 N4 O26 P6 Zn7'
_chemical_formula_weight         1239.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.134(3)
_cell_length_b                   8.2407(16)
_cell_length_c                   22.860(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.60
_cell_volume                     2948.4(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART CCD'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       scanning
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30302
_diffrn_reflns_theta_full        40.32
_diffrn_reflns_theta_max         40.32
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.039
_exptl_absorpt_correction_type   'Empirical with SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00271(11)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0467P)^2^+10.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                8039
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905886i.txt
_cod_data_source_block           UiO-17
_cod_original_cell_volume        2948.4(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217100