A copper(ii) complex of a pentadentate ligand featuring large ferro- and antiferromagnetic interactionsElectronic supplementary information (ESI) available: magnetic data. See http://www.rsc.org/suppdata/cc/b2/b204899j/
Stroh, Christophe; Ziessel, Raymond; Chemical Communications  (2002) 1916–; doi:10.1039/b204899j

data_7114495
_publ_section_title
;
 A copper(ii) complex of a pentadentate ligand featuring large ferro- and
 antiferromagnetic interactionsElectronic supplementary information (ESI)
 available: magnetic data. See http://www.rsc.org/suppdata/cc/b2/b204899j/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1916
_journal_paper_doi               10.1039/b204899j
_journal_year                    2002
_chemical_formula_moiety         'C29 H40 Cl2 Cu N8 O12'
_chemical_formula_sum            'C29 H40 Cl2 Cu N8 O12'
_chemical_formula_weight         827.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             15-05-98
_cell_angle_alpha                90.539(9)
_cell_angle_beta                 104.983(9)
_cell_angle_gamma                113.252(9)
_cell_formula_units_Z            2
_cell_length_a                   11.8640(4)
_cell_length_b                   13.2032(4)
_cell_length_c                   13.2661(5)
_cell_measurement_reflns_used    15513
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.4
_cell_volume                     1829.7(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
180 frames, 30 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15513
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.124
_refine_ls_abs_structure_details
; 
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.864
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                5601
_reflns_number_total             7897
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b204899j.txt
_cod_data_source_block           st164
_cod_original_cell_volume        1829.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114495