Directed Supramolecular Assembly of Infinite 1-D M(II)-Containing Chains (M = Cu, Co, Ni) Using Structurally Bifunctional Ligands
Christer B. Aakeröy; Nate Schultheiss; John Desper; Inorganic Chemistry 44 (2005) 4983–4991; doi:10.1021/ic048405y

data_4309158
_publ_section_title
;
Directed Supramolecular Assembly of Infinite 1-D M(II)-Containing Chains (M
= Cu, Co, Ni) Using Structurally Bifunctional Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4983
_journal_page_last               4991
_journal_paper_doi               10.1021/ic048405y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
(C5 H F6 O2)2 (C10 H10 N4 O)2 Cu (C H Cl3)2
;
_chemical_formula_sum            'C32 H24 Cl6 Cu F12 N8 O6'
_chemical_formula_weight         1120.83
_chemical_name_systematic
;
(F6-acac)2[3-(2-amino-4-methoxypyrimidin-6-yl)pyridine]2Cu(II) (CHCl3)2
;
_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                105.6980(10)
_cell_angle_beta                 105.8970(10)
_cell_angle_gamma                93.1160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4149(6)
_cell_length_b                   12.1682(7)
_cell_length_c                   18.2488(10)
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.40
_cell_volume                     2120.6(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24652
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0750P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                9791
_reflns_number_total             12133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048405ysi20041112_023350_1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309158