New coordination polymer networks based on copper(<small>II</small>) hexafluoroacetylacetonate and pyridine containing building blocks: synthesis and structural study
Silke Winter; Edwin Weber; Lars Eriksson; Ingeborg Csöregh; New Journal of Chemistry 30 (2006) 1808–; doi:10.1039/b604591j

data_7052286
_publ_section_title
;
 New coordination polymer networks based on copper(<small>II</small>)
 hexafluoroacetylacetonate and pyridine containing building blocks:
 synthesis and structural study
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1808
_journal_paper_doi               10.1039/b604591j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         '9(Cu C10 H2 F12 O4) 6(C27 H15 N3)'
_chemical_formula_sum            'C252 H108 Cu9 F108 N18 O36'
_chemical_formula_weight         6587.42
_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                63.44(2)
_cell_angle_beta                 78.13(3)
_cell_angle_gamma                72.37(3)
_cell_formula_units_Z            2
_cell_length_a                   18.026(6)
_cell_length_b                   29.133(5)
_cell_length_c                   30.927(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_volume                     13798(7)
_computing_cell_refinement
;
Stoe & Cie GmbH, 1997 (Publications 4805-014)
;
_computing_data_collection
;
Stoe & Cie GmbH, 1997 (Publications 4805-014)
;
_computing_data_reduction
;
Stoe & Cie GmbH, 1997 (Publications 4805-014)
;
_computing_molecular_graphics
;
SHELXTL/XP/PC (Sheldrick, 1990) and DIAMOND (Brandenburg
& Berndt, 1996)
;
_computing_publication_material  'SHELXH (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXLH (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector 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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            109003
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6534
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3454
_refine_ls_number_reflns         49747
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                14066
_reflns_number_total             49747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604591j.txt
_cod_data_source_block           Cu3
_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_original_cell_volume        13798(6)
_cod_database_code               7052286