A New Inorganic−Organic Hybrid Zinc Phosphate Prepared withl-Histidine with an Unusual Stability in Water
Mekhatria, Djilali; Rigolet, Séverinne; Janiak, Christoph; Simon-Masseron, Angélique; Hasnaoui, Mohammed Abdelkrim; Bengueddach, Abdelkader; Crystal Growth & Design 11 (2011) 396–; doi:10.1021/cg100952q

data_4500108
_publ_section_title
;
 A New Inorganic&#x2212;Organic Hybrid Zinc Phosphate Prepared
 withl-Histidine with an Unusual Stability in Water
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              396
_journal_paper_doi               10.1021/cg100952q
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C6 H11 N3 O10 P2 Zn2, H2 O'
_chemical_formula_sum            'C6 H13 N3 O11 P2 Zn2'
_chemical_formula_weight         495.87
_chemical_name_systematic
; 
catena-{L-histidinium-\kO-(\m~3~hydrogenphosphato)(\m~4~phosphato)-
dizinc(II)} hydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.481(2)
_cell_angle_beta                 83.279(2)
_cell_angle_gamma                74.652(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6109(6)
_cell_length_b                   9.0319(6)
_cell_length_c                   9.9523(7)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.81
_cell_volume                     739.56(9)
_computing_cell_refinement       'FS_Process (CrystalClear, Rigaku)'
_computing_data_collection       'Spider (Rigaku )'
_computing_data_reduction        'FS_Process (CrystalClear, Rigaku)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-axis Spider Image plate detector'
_diffrn_measurement_method       '\w 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13332
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.3803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0000P)^2^+2.7980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3109
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100952q_si_001.cif
_cod_data_source_block           mek050
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500108