Synthesis, structure, and magnetic properties of dicopper and tricobalt complexes based on N-(2-pyridylmethyl)iminodiethanol
Shin, Jong Won; Jeong, Ah Rim; Hayami, Shinya; Moon, Dohyun; Min, Kil Sik; Inorganic Chemistry Frontiers 2 (2015) 763–; doi:10.1039/C5QI00088B

data_4348939
_publ_section_title
;
 Synthesis, structure, and magnetic properties of dicopper and tricobalt
 complexes based on N-(2-pyridylmethyl)iminodiethanol
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              763
_journal_paper_doi               10.1039/C5QI00088B
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C20 H31 Cu2 N5 O7, 2(N O3)'
_chemical_formula_sum            'C20 H31 Cu2 N7 O13'
_chemical_formula_weight         704.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4759(12)
_cell_length_b                   9.7067(6)
_cell_length_c                   16.4929(11)
_cell_measurement_reflns_used    5874
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.40
_cell_volume                     2795.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+6.8874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4127
_reflns_number_total             6931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00088b1.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              745
_shelx_hkl_checksum              25141