1H NMR Studies on Strongly Antiferromagnetically Coupled Dicopper(II) Systems
Anbanandam Asokan; Periakaruppan T. Manoharan; Inorganic Chemistry 38 (1999) 5642–5654; doi:10.1021/ic9803356

data_4322489
_publ_section_title
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 1H NMR Studies on Strongly Antiferromagnetically Coupled Dicopper(II)
 Systems
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5642
_journal_page_last               5654
_journal_paper_doi               10.1021/ic9803356
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C19 H34 Cl2 Cu2 N4 O11'
_chemical_formula_weight         692.48
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.484(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4723(15)
_cell_length_b                   19.554(2)
_cell_length_c                   12.1846(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      24
_cell_volume                     2834.3(5)
_computing_cell_refinement       'CAD4 PROGRAMS'
_computing_data_collection       'CAD4 PROGRAMS'
_computing_data_reduction        Molen
_computing_molecular_graphics    ZORTEP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Diffractometer'
_diffrn_measurement_method       Omega-Twotheta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2643
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     343
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      0.991
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.206
_refine_ls_shift/esd_mean        0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+1.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1682
_refine_ls_wR_factor_obs         0.1595
_reflns_number_observed          2443
_reflns_number_total             2642
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9803356.cif
_cod_data_source_block           Complex2[MS.No:IC9803356]
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+1.4200P] 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^)+(0.1445P)^2^+1.4200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2834.4(5)
_cod_database_code               4322489