Structures and properties of 6-aryl substituted tris(2-pyridylmethyl)amine transition metal complexes
He, Zhicong; Craig, Donald C.; Colbran, Stephen B.; Journal of the Chemical Society, Dalton Transactions  (2002) 4224–; doi:10.1039/b207406k

data_7012102
_publ_section_title
;
 Structures and properties of 6-aryl substituted
 tris(2-pyridylmethyl)amine transition metal complexes
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4224
_journal_paper_doi               10.1039/b207406k
_journal_year                    2002
_chemical_formula_moiety
'C106 H104 Cu4 N16 O14 4+, 4(B F4 1-), 5.2(H2 O)'
_chemical_formula_sum            'C106 H114.4 B4 Cu4 F16 N16 O19.2'
_chemical_formula_weight         2521.2
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 91.71(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.903(18)
_cell_length_b                   18.445(15)
_cell_length_c                   17.806(28)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     5877(12)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5692
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        22
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2592.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3261
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3261
_reflns_number_total             5463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b207406k.txt
_cod_data_source_block           '[Cu4(L)4(CO3)2][BF4]4.5.2H2O'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012102