New Amine-Templated Zinc Phosphates with a Temperature-Induced Increase of Structural Dimensionality
Torben R. Jensen; Nicolas Gérentes; Josua Jepsen; Rita G. Hazell; Hans J. Jakobsen; Inorganic Chemistry 44 (2005) 658–665; doi:10.1021/ic049156g

data_4308499
_publ_section_title
;
New Amine-Templated Zinc Phosphates with a Temperature-Induced Increase of
Structural Dimensionality
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              658
_journal_page_last               665
_journal_paper_doi               10.1021/ic049156g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'H3 O12 P3 Zn2, 2(C2 H7 N)'
_chemical_formula_sum            'C4 H17 N2 O12 P3 Zn2'
_chemical_formula_weight         508.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 98.1980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7877(4)
_cell_length_b                   5.2093(2)
_cell_length_c                   12.2031(4)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.486
_cell_measurement_theta_min      2.248
_cell_volume                     741.68(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ' 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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9562
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.6674
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0486P)^2^+0.3967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2032
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049156gsi20041118_012723_3.cif
_cod_data_source_block           AUII
_cod_original_sg_symbol_Hall     '-p 2yac'
_cod_database_code               4308499