Second sphere supramolecular chirality: racemic hybrid H-bonded 2-D molecular networks
Ferlay, Sylvie; Félix, Olivier; Hosseini, Mir Wais; Planeix, Jean-Marc; Kyritsakas, Nathalie; Chemical Communications  (2002) 702–; doi:10.1039/b111207b

data_7114136
_publ_section_title
;
 Second sphere supramolecular chirality: racemic hybrid H-bonded 2-D
 molecular networks
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              702
_journal_paper_doi               10.1039/b111207b
_journal_year                    2002
_chemical_formula_moiety         'C27 H38 Fe N12 O4'
_chemical_formula_sum            'C27 H38 Fe N12 O4'
_chemical_formula_weight         650.53
_chemical_name_systematic        ' ?'
_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                83.443(5)
_cell_angle_beta                 87.583(5)
_cell_angle_gamma                84.059(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1092(2)
_cell_length_b                   12.4303(4)
_cell_length_c                   17.9853(6)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.4
_cell_volume                     1569.73(9)
_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
;
6673 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   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -6.30 Kappa = -124.00 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       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6673
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9607
_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       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.547
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.500
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                4100
_reflns_number_total             6673
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b111207b.txt
_cod_data_source_block           st996
_cod_original_cell_volume        1569.73(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114136