Histidine-Controlled Two-Dimensional Assembly of Zinc Phosphite Four-Ring Units
Chen, Lan; Bu, Xianhui; Chemistry of Materials 18 (2006) 1857–; doi:10.1021/cm052801c

data_4001521
_publ_section_title
;
 Histidine-Controlled Two-Dimensional Assembly of Zinc Phosphite Four-Ring
 Units
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1857
_journal_paper_doi               10.1021/cm052801c
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C6 H11 N3 O5.5 P Zn'
_chemical_formula_weight         309.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 100.4200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1307(3)
_cell_length_b                   8.4230(2)
_cell_length_c                   16.6322(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2084.75(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18701
_diffrn_reflns_theta_full        34.33
_diffrn_reflns_theta_max         34.33
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.526
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0431P)^2^+1.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3587
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052801crom20051219_044358.cif
_cod_data_source_block           test
_cod_original_formula_sum        'C6 H11 N3 O5.50 P Zn'
_cod_database_code               4001521