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_7053591
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         '2(C9 H30 Co N6), 2(O9 P3), 5(H2 O) '
_chemical_formula_sum            'C9 H35 Co N6 O11.5 P3'
_chemical_formula_weight         563.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.4652(3)
_cell_length_b                   14.9511(4)
_cell_length_c                   28.3327(6)
_cell_measurement_reflns_used    41104
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     4433.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
   Higashi, T. (1999). Program for Absorption Correction.
   Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4525 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10170
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                8641
_reflns_number_total             10170
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0nj00270d.txt
_cod_data_source_block           lamda-[Co(tn)]P3O9
_cod_original_cell_volume        4433.12(19)
_cod_original_formula_sum        'C18 H70 Co2 N12 O23 P6 '
_cod_database_code               7053591