Crystal engineering in confined spaces. A novel method to grow crystalline metal phosphonates in alginate gel systems
Stavgianoudaki, Nikoleta; Papathanasiou, Konstantinos E.; Colodrero, Rosario M. P.; Choquesillo-Lazarte, Duane; Garcia-Ruiz, Juan M.; Cabeza, Aurelio; Aranda, Miguel A. G.; Demadis, Konstantinos D.; CrystEngComm 14 (2012) 5385–; doi:10.1039/c2ce25632k

data_7208384
_publ_section_title
;
 Crystal engineering in confined spaces. A novel method to grow
 crystalline metal phosphonates in alginate gel systems
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5385
_journal_paper_doi               10.1039/c2ce25632k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C5 H10 Ca N O8 P'
_chemical_formula_weight         283.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.1210(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3340(2)
_cell_length_b                   14.2250(3)
_cell_length_c                   13.0920(4)
_cell_measurement_temperature    293(2)
_cell_volume                     992.69(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.823
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0337
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                1908
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25632k.txt
_cod_data_source_block           shelxl
_cod_database_code               7208384