1-D Coordination Polymers Made of Asymmetrical Copper Nitroxide Bis-Chelates
Burdukov, Alexei B.; Gladkikh, Ella A.; Nefedova, Ekaterina V.; Tronin, Andrei V.; Roshchupkina, Galina I.; Pervukhina, Natalie V.; Shvedenkov, Yuri G.; Reznikov, Vladimir A.; Crystal Growth & Design 4 (2004) 595–; doi:10.1021/cg034168i

data_4505321
_publ_section_title
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 1-D Coordination Polymers Made of Asymmetrical Copper Nitroxide
 Bis-Chelates
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_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              595
_journal_paper_doi               10.1021/cg034168i
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C22 H31 Cu F3 N3 O4'
_chemical_formula_weight         522.04
_chemical_name_systematic
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 ?
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_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.202(3)
_cell_length_b                   11.2450(10)
_cell_length_c                   16.650(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2603.0(7)
_computing_cell_refinement       CD4CAO(Enraf-Nonius)
_computing_data_collection       CD4CAO(Enraf-Nonius)
_computing_data_reduction        CADDAT(Enraf-Nonius)
_computing_molecular_graphics    'local programs'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.791
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3784
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.02886
_exptl_absorpt_correction_T_min  0.97114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CADDAT (Enraf-Nonius)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.00029(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.537
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.536
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          1.854
_refine_ls_shift/su_mean         0.342
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2222
_reflns_number_total             3784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034168isi20030910_062100.cif
_cod_data_source_block           compound_Cu(ptfa)LnBu
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4505321