Pentafluorophenyl Copper‒Pyridine Complexes: Synthesis, Supramolecular Structures via Cuprophilic and π-Stacking Interactions, and Solid-State Luminescence
Doshi, Ami; Sundararaman, Anand; Venkatasubbaiah, Krishnan; Zakharov, Lev N.; Rheingold, Arnold L.; Myahkostupov, Mykhaylo; Piotrowiak, Piotr; Jäkle, Frieder; Organometallics 31 (2012) 1546–; doi:10.1021/om200989b

data_4068000
_publ_section_title
;
 Pentafluorophenyl Copper--Pyridine Complexes: Synthesis, Supramolecular
 Structures via Cuprophilic and \p-Stacking Interactions, and Solid-State
 Luminescence
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1546
_journal_paper_doi               10.1021/om200989b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C12 H7 Cu F5 N'
_chemical_formula_sum            'C12 H7 Cu F5 N'
_chemical_formula_weight         323.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.5830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.10850(10)
_cell_length_b                   7.5034(2)
_cell_length_c                   25.0325(5)
_cell_measurement_reflns_used    8555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.60
_cell_measurement_theta_min      3.55
_cell_volume                     1141.91(4)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8938
_diffrn_reflns_theta_full        65.01
_diffrn_reflns_theta_max         65.01
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.082
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0345P)^2^+0.9590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                1903
_reflns_number_total             1914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200989b_si_002.cif
_cod_data_source_block           012706a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P(2)1/c
_cod_database_code               4068000