Structural effects of potentially hexadentate N4O2, N4S2 or N6 ligands involving pyridine, amine and ether or thioether donors: crystal structure of copper(II) and zinc(II) complexes †
Jubert, Caroline; Mohamadou, Aminou; Marrot, Jérôme; Barbier, Jean-Pierre; Journal of the Chemical Society, Dalton Transactions  (2001) 1230–; doi:10.1039/b010074i

data_7702530
_publ_section_title
;
 Structural effects of potentially hexadentate N4O2, N4S2 or N6 ligands
 involving pyridine, amine and ether or thioether donors: crystal
 structure of copper(II) and zinc(II) complexes&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1230
_journal_paper_doi               10.1039/b010074i
_journal_year                    2001
_chemical_formula_moiety         'C18 H26 Cl2 N4 O8 S2 Zn'
_chemical_formula_sum            'C18 H26 Cl2 N4 O8 S2 Zn'
_chemical_formula_weight         626.83
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.594(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5168(9)
_cell_length_b                   9.8812(3)
_cell_length_c                   19.824(1)
_cell_measurement_temperature    294
_cell_volume                     2494.4(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      294
_diffrn_measurement_details
;
10397 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance ==  36. mm.
Scan angle ==  2.0 deg 1 scans of   20 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta ==    5.90 Omega ==    0.00 Kappa ==    0.00   90 frames
Set 2 Theta ==   -4.10 Kappa ==  114.00 Phi   ==    0.00   18 frames
Friedel pairs were averaged. Internal R == 0.04
;
_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       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10397
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   6.763
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.246
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2346
_reflns_number_total             5945
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b010074i.txt
_cod_data_source_block           complex_4_[Znpydadt](ClO4)2_(4)
_cod_original_cell_volume        2494.5(5)
_cod_database_code               7702530