Homochiral column structure of rac- and Λ-[MIII(tn)3]P3O9 (M = Co, Cr; tn = 1,3-diaminopropane; P3O9 = cyclotriphosphate(3−)) produced by multiple hydrogen bonds
Sunatsuki, Yukinari; Miyahara, Sho; Suzuki, Takayoshi; Kojima, Masaaki; Nakashima, Toshio; Matsumoto, Naohide; Galsbøl, Frode; New Journal of Chemistry 34 (2010) 2777–; doi:10.1039/c0nj00270d

data_7053590
_publ_section_title
;
 Homochiral column structure of rac- and \L-[MIII(tn)3]P3O9 (M = Co, Cr;
 tn = 1,3-diaminopropane; P3O9 = cyclotriphosphate(3&#x2212;)) produced by
 multiple hydrogen bonds
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2777
_journal_paper_doi               10.1039/c0nj00270d
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         '2(C9 H30 Cr N6), 2(O9 P3), 15(H2 O) '
_chemical_formula_sum            'C18 H90 Cr2 N12 O33 P6'
_chemical_formula_weight         1292.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.9937(10)
_cell_angle_beta                 99.0448(9)
_cell_angle_gamma                96.3816(14)
_cell_formula_units_Z            2
_cell_length_a                   10.5938(3)
_cell_length_b                   17.1108(5)
_cell_length_c                   17.6112(4)
_cell_measurement_reflns_used    23824
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     2748.12(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      103.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23941
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
   Higashi, T. (1999). Program for Absorption Correction.
   Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12098
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0755P)^2^+2.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                9972
_reflns_number_total             12098
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0nj00270d.txt
_cod_data_source_block           rac-[Cr(tn)3]P3O9
_cod_original_formula_sum        'C18 H90 Cr2 N12 O33 P6 '
_cod_database_code               7053590