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_7009333
_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         'C19 H20 Cl Cu N4 O 1+, Cl 1-'
_chemical_formula_sum            'C19 H20 Cl2 Cu N4 O'
_chemical_formula_weight         454.8
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.669(9)
_cell_length_b                   13.190(3)
_cell_length_c                   15.770(7)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3960(3)
_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  0.016
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3595
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2625
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.009
_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         0.042
_reflns_number_gt                2625
_reflns_number_total             3494
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b000092m.txt
_cod_data_source_block           COMPOUND1
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009333