A novel imidazolate-bridged heterodinuclear Cu(II)Zn(II) complex derived from a unique macrocyclic ligand with two hydroxyethyl pendants
Li, Shu-an; Li, Dong-feng; Yang, De-xi; Li, Yi-zhi; Huang, Jin; Yu, Kai-bei; Tang, Wen-xia; Chemical Communications (Cambridge, United Kingdom)  (2003) 880–881; doi:10.1039/b300013c

data_7113560
_publ_section_title
;
 A novel imidazolate-bridged heterodinuclear Cu(II)Zn(II) complex derived
 from a unique macrocyclic ligand with two hydroxyethyl pendants
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              880
_journal_page_last               881
_journal_paper_doi               10.1039/b300013c
_journal_year                    2003
_chemical_formula_moiety
'C28 H46 Cu2 N6 O2, C3 H3 N2, 3(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C31 H50 Cl3 Cu2 N8 O14.5'
_chemical_formula_weight         1000.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.709(4)
_cell_length_b                   19.238(4)
_cell_length_c                   23.100(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      10.55
_cell_measurement_theta_min      3.05
_cell_volume                     8314(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.1932
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2.72
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7236
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       dark-blue
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                2476
_reflns_number_total             7303
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104051
_cod_data_source_file            b300013c.txt
_cod_data_source_block           '[(CuimCu)L](ClO4)3.1/2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7113560