Synthesis, molecular structure and magnetic properties of tetranuclear copper(ii) complexes with pendant-arm macrocyclic ligands
Gou, Shaohua; Qian, Ming; Yu, Zhi; Duan, Chunying; Sun, Xuefeng; Huang, Wei; Journal of the Chemical Society, Dalton Transactions  (2001) 3232–; doi:10.1039/b102366g

data_7010689
_publ_section_title
;
 Synthesis, molecular structure and magnetic properties of tetranuclear
 copper(ii) complexes with pendant-arm macrocyclic ligands
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3232
_journal_paper_doi               10.1039/b102366g
_journal_year                    2001
_chemical_formula_sum            'C44 H60 Cl6 Cu4 N10 O16'
_chemical_formula_weight         1451.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.275(3)
_cell_length_b                   23.194(3)
_cell_length_c                   13.061(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      5.24
_cell_volume                     2958.5(11)
_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  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6433
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        5.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.2786
_exptl_absorpt_correction_T_min  0.2305
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            'dark-blue                 '
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       'block                 '
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.251
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+4.8299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1747
_refine_ls_wR_factor_obs         0.1189
_reflns_number_observed          3367
_reflns_number_total             5185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102366g.txt
_cod_data_source_block           99081
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+4.8299P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+4.8299P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2958.5(10)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7010689