Structural systematics of the [Cu(chelate)3][Y]2 series. An interesting crystallographic structural insight involving vibronic coupling and the Jahn-Teller effect (JTE). The syntheses and low temperature crystal structures of tris(2,2'bipyridyl)copper(II) tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
Murphy, Brian; Aljabri, Moza; Ahmed, Aaleya Mohamed; Murphy, Gillian; Hathaway, Brian J.; Light, Mark E.; Geilbrich, Thomas; Hursthouse, Michael B.; Dalton transactions (Cambridge, England : 2003)  (2006) 357–367; doi:10.1039/b509070a

data_7006381
_publ_section_title
;
 Structural systematics of the [Cu(chelate)3][Y]2 series. An
 interesting crystallographic structural insight involving vibronic
 coupling and the Jahn-Teller effect (JTE). The syntheses and low
 temperature crystal structures of tris(2,2'bipyridyl)copper(II)
 tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               367
_journal_paper_doi               10.1039/b509070a
_journal_year                    2006
_chemical_formula_sum            'C78 H64 B2 Cu N6'
_chemical_formula_weight         1170.51
_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                 102.4300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5437(3)
_cell_length_b                   14.4955(4)
_cell_length_c                   35.1285(11)
_cell_measurement_reflns_used    14897
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.91
_cell_volume                     6237.6(3)
_computing_cell_refinement
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       '\f and \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22164
_diffrn_reflns_theta_full        22.22
_diffrn_reflns_theta_max         22.22
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Bruker Nonius FR591 '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinders
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0011(2)
_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   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                3305
_reflns_number_total             7702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509070a.txt
_cod_data_source_block           s92_a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006381