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_7114494
_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         'C28 H41 Cl4 N7 O13 Zn'
_chemical_formula_sum            'C28 H41 Cl4 N7 O13 Zn'
_chemical_formula_weight         890.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           145
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.4545(3)
_cell_length_b                   15.4545(3)
_cell_length_c                   13.5594(3)
_cell_measurement_reflns_used    21257
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.4
_cell_volume                     2804.67(10)
_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
;
21257 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  25. mm.
Scan angle =  1.8 deg 1 scans of   50 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00  245 frames
Friedel pairs were averaged. Internal R = 0.02
;
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21257
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.743
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.784
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.129
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3174
_reflns_number_total             3739
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b204899j.txt
_cod_data_source_block           st203
_cod_original_cell_volume        2804.7(1)
_cod_original_sg_symbol_Hall     ' P 32'
_cod_database_code               7114494