Syntheses, Structural, Magnetic, and Electron Paramagnetic Resonance Studies of Monobridged Cyanide and Azide Dinuclear Copper(II) Complexes: Antiferromagnetic Superexchange Interactions.
Reger, Daniel L.; Pascui, Andrea E.; Smith, Mark D.; Jezierska, Julia; Ozarowski, Andrew; Inorganic chemistry 54 (2015) 1487–1500; doi:10.1021/ic502485p

data_4342188
_publ_section_title
;
 Syntheses, Structural, Magnetic, and Electron Paramagnetic Resonance
 Studies of Monobridged Cyanide and Azide Dinuclear Copper(II) Complexes:
 Antiferromagnetic Superexchange Interactions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1487
_journal_page_last               1500
_journal_paper_doi               10.1021/ic502485p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C57 H68 Cu2 N17, 2(C2 H3 N), 3(Cl O4)'
_chemical_formula_sum            'C61 H74 Cl3 Cu2 N19 O12'
_chemical_formula_weight         1498.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.733(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.910(7)
_cell_length_b                   12.374(4)
_cell_length_c                   23.705(7)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.640
_cell_measurement_theta_min      2.423
_cell_volume                     6813(4)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43627
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7599
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+11.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                6492
_reflns_number_total             7599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502485p_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342186--4342190.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342188