Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature
Fernández-Zapico, Eva; Montejo-Bernardo, Jose; Fernández-González, Alfonso; García, José R.; García-Granda, Santiago; Journal of Solid State Chemistry 225 (2015) 285–296; doi:10.1016/j.jssc.2015.01.001

data_1562037
_publ_section_title
;
 Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with
 different dimensionality (0D, 2D, 3D) and dimensionality change in the
 solid phase (0D\\rightarrow 3D) induced by temperature
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              285
_journal_page_last               296
_journal_paper_doi               10.1016/j.jssc.2015.01.001
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C60 H50 N8 O20 P4 Zn5,  0.32(H2 O)'
_chemical_formula_sum            'C60 H50.64 N8 O20.32 P4 Zn5'
_chemical_formula_weight         1659.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 93.526(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.471(5)
_cell_length_b                   12.118(5)
_cell_length_c                   17.366(5)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3165
_cell_measurement_theta_min      3.1077
_cell_volume                     5980(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (L.J. Farrugia, 1997) and Mercury CSD 2.0 (Macrae et al., 2008)
;
_computing_publication_material
;  
WinGX publication routines (Farrugia, 1999),
PARST (Nardelli, M., 1995) and PLATON (Spek, A. L., 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Superflip (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14192
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    4.011
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3356.8
_exptl_crystal_size_max          0.2197
_exptl_crystal_size_mid          0.1246
_exptl_crystal_size_min          0.0744
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0625P)^2^+11.6332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                5325
_reflns_number_total             6126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-285.cif
_cod_data_source_block           ZnPF3_LT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1562037