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_1562035
_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         'C15 H15 N2 O6 P Zn'
_chemical_formula_sum            'C15 H15 N2 O6 P Zn'
_chemical_formula_weight         415.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.003(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3330(2)
_cell_length_b                   16.6980(3)
_cell_length_c                   8.6030(2)
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.1001
_cell_measurement_theta_min      3.9358
_cell_volume                     1612.16(6)
_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  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SIR 2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8813
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1271
_exptl_crystal_size_mid          0.0725
_exptl_crystal_size_min          0.0164
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0713P)^2^+0.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2455
_reflns_number_total             2963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-285.cif
_cod_data_source_block           ZnPF1_RT
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562035