Non-centrosymmetric packing of 1-D coordination networks based on chirality
Jouaiti, Abdelaziz; Hosseini, Mir Wais; Kyritsakas, Nathalie; Chemical Communications  (2002) 1898–; doi:10.1039/b205556m

data_7111239
_publ_section_title
;
 Non-centrosymmetric packing of 1-D coordination networks based on
 chirality
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1898
_journal_paper_doi               10.1039/b205556m
_journal_year                    2002
_chemical_formula_moiety         'C25 H29 Cl11 Co N4 O2'
_chemical_formula_sum            'C25 H29 Cl11 Co N4 O2'
_chemical_formula_weight         866.45
_chemical_name_systematic        ' ?'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             28-03-02
_cell_angle_alpha                90
_cell_angle_beta                 125.960(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1974(8)
_cell_length_b                   11.2679(4)
_cell_length_c                   16.6366(5)
_cell_measurement_reflns_used    10938
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     3975.1(3)
_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
;
10938 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 =  1.8 deg 1 scans of   80 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00   90 frames
Set 2 Theta =   -7.20 Kappa = -154.90 Phi   =    0.00   19 frames
Friedel pairs were averaged. Internal R = 0.05
;
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10938
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.142
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.771
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     428
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_gt           0.078
_refine_ls_shift/esd_mean        0.010
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.218
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                3591
_reflns_number_total             6009
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b205556msup1.cif
_cod_data_source_block           st1112
_cod_original_cell_volume        3975.1(2)
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_database_code               7111239