Multi-component self-assembly of molecule based materials by coordination networks and weak intermolecular synthons
Ghazzali, Mohamed; Langer, Vratislav; Larsson, Krister; Öhrström, Lars; CrystEngComm 13 (2011) 5813–; doi:10.1039/c1ce05527e

data_7206550
_publ_section_title
;
 Multi-component self-assembly of molecule based materials by
 coordination networks and weak intermolecular synthons
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5813
_journal_paper_doi               10.1039/c1ce05527e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'(C36 H24 Fe N6), 0.5(C12 H10 N4), 0.5(C1 H4 O), 2(Cl O4)'
_chemical_formula_sum            'C42.5 H31 Cl2 Fe N8 O8.5'
_chemical_formula_weight         916.50
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.2940(10)
_cell_angle_beta                 74.2630(10)
_cell_angle_gamma                69.5110(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2473(4)
_cell_length_b                   12.6914(5)
_cell_length_c                   13.7110(5)
_cell_measurement_reflns_used    11108
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.184
_cell_measurement_theta_min      2.11
_cell_volume                     1911.75(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SADABS (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30745
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                8026
_reflns_number_total             11108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05527e.txt
_cod_data_source_block           yg3
_cod_database_code               7206550