Synthesis, structure, and photoluminescence property of a new layered zirconium phosphate |Co(dien)(2)|[Zr(4)H(8)P(5)O(26)] x 3H(2)O.
Du, Yu; Pan, Qinhe; Li, Jiyang; Yu, Jihong; Xu, Ruren; Inorganic chemistry 46 (2007) 5847–5851; doi:10.1021/ic061873i

data_4339109
_publ_section_title
;
 Synthesis, structure, and photoluminescence property of a new layered
 zirconium phosphate |Co(dien)(2)|[Zr(4)H(8)P(5)O(26)] x 3H(2)O.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5847
_journal_page_last               5851
_journal_paper_doi               10.1021/ic061873i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C4 H23 Co0.5 N3 O15 P0.5 Si2 Zr2'
_chemical_formula_weight         636.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 107.997(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1149(11)
_cell_length_b                   8.8183(8)
_cell_length_c                   17.3298(16)
_cell_measurement_temperature    273(2)
_cell_volume                     1760.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10204
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.903
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          2.457
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2683
_reflns_number_total             3747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061873isi20060929_023227.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C4 H23 Co0.50 N3 O15 P0.50 Si2 Zr2'
_cod_database_code               4339109