Copper(II) complexes of 6-hydroxymethyl-substituted tris(2-pyridylmethyl)amine ligands
He, Zhicong; Chaimungkalanont, P. Jinny; Craig, Donald C.; Colbran, Stephen B.; Journal of the Chemical Society, Dalton Transactions  (2000) 1419–; doi:10.1039/b000092m

data_7009339
_publ_section_title
;
 Copper(II) complexes of 6-hydroxymethyl-substituted
 tris(2-pyridylmethyl)amine ligands
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1419
_journal_paper_doi               10.1039/b000092m
_journal_year                    2000
_chemical_formula_moiety
'C42 H42 Br Cu3 N8 O6 2+, 2(B F4 1-),C4 H8 O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C48 H61 B2 Br Cu3 F8 N8 O7.5'
_chemical_formula_weight         1314.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90.407(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.600(3)
_cell_length_b                   19.021(4)
_cell_length_c                   19.560(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      19
_cell_volume                     5431.8(18)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5860
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3579
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                3579
_reflns_number_total             5581
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b000092m.txt
_cod_data_source_block           COMPOUND7
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_original_cell_volume        5432(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7009339