Doping-Induced Structure Variation of 1,3-Cyclohexane- Bis(methylamine)-Templated Zinc-Phosphorus Open Structures
Yang Yang; Yongnan Zhao; Jianguo Yu; Shizhen Wu; Ruji Wang; Inorganic Chemistry 47 (2008) 769–771; doi:10.1021/ic701825m

data_4304340
_publ_section_title
;
Doping-Induced Structure Variation of 1,3-Cyclohexane-
Bis(methylamine)-Templated Zinc-Phosphorus Open Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              769
_journal_page_last               771
_journal_paper_doi               10.1021/ic701825m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C16 H48 N4 O22 P6 Zn5'
_chemical_formula_weight         1161.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 104.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.894(8)
_cell_length_b                   13.229(3)
_cell_length_c                   8.937(2)
_cell_measurement_temperature    568(2)
_cell_volume                     3881.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      568(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3822
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.377
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00069(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+9.5540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                2219
_reflns_number_total             3327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701825m-file002.cif
_cod_data_source_block           TJPU-3
_cod_database_code               4304340