Self-assembly of organic acid‒base compounds from 2-D layered network to 3-D supramolecular framework: synthesis, structure and photoluminescence
Wu, Simin; Chen, Shuoping; Li, Ming; Xiang, Jiangfeng; Xiao, Yong; Yuan, Liangjie; CrystEngComm 9 (2007) 907–; doi:10.1039/b706485c

data_7202942
_publ_section_title
;
 Self-assembly of organic acid--base compounds from 2-D layered network
 to 3-D supramolecular framework: synthesis, structure and
 photoluminescence
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              907
_journal_paper_doi               10.1039/b706485c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C15 H28 N3 O13 P3'
_chemical_formula_weight         551.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.9570(10)
_cell_angle_beta                 89.5590(10)
_cell_angle_gamma                78.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2243(5)
_cell_length_b                   12.3575(8)
_cell_length_c                   13.2057(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1142.40(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7621
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yallowy
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0068(18)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0611P)^2^+0.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                4907
_reflns_number_total             5329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706485c.txt
_cod_data_source_block           61122csp2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202942