Charge assisted chiral hybrid H-bonded molecular networks
Ferlay, Sylvie; Holakovsky, Roman; Hosseini, Mir Wais; Planeix, Jean-Marc; Kyritsakas, Nathalie; Chemical Communications (Cambridge, United Kingdom)  (2003) 1224–1225; doi:10.1039/b301467n

data_7113774
_publ_section_title
;
 Charge assisted chiral hybrid H-bonded molecular networks
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1224
_journal_page_last               1225
_journal_paper_doi               10.1039/b301467n
_journal_year                    2003
_chemical_formula_moiety         'C19 H30 Fe N10 O6'
_chemical_formula_sum            'C19 H30 Fe N10 O6'
_chemical_formula_weight         550.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.574(5)
_cell_angle_beta                 79.961(5)
_cell_angle_gamma                77.478(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6651(1)
_cell_length_b                   14.2444(3)
_cell_length_c                   14.5059(4)
_cell_measurement_reflns_used    10614
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      1.4
_cell_volume                     1321.54(6)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
10614 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   40 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    7.80 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -4.30 Kappa = -166.00 Phi   =    0.00   24 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10614
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.354
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.209
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                3095
_reflns_number_total             6980
_reflns_threshold_expression     >3.0\s(I)
_cod_duplicate_entry             7103666
_cod_data_source_file            b301467n.txt
_cod_data_source_block           st1079
_cod_original_cell_volume        1321.54(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113774