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_7053589
_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         '3(C9 H30 Co N6), 3(O9 P3), 22(H2 O) '
_chemical_formula_sum            'C27 H134 Co3 N18 O49 P9'
_chemical_formula_weight         1951.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.9064(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.9653(3)
_cell_length_b                   28.8024(6)
_cell_length_c                   23.1787(5)
_cell_measurement_temperature    103.1
_cell_volume                     7958.8(3)
_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_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  0.055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72499
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.861
_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    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4120.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.55
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     965
_refine_ls_number_reflns         18235
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1034P)^2^+33.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                13937
_reflns_number_total             18235
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0nj00270d.txt
_cod_data_source_block           rac-[Co(tn)3]P3O9
_cod_original_formula_sum        'C27 H134 Co3 N18 O49 P9 '
_cod_database_code               7053589