N‒N Bridged dinuclear complexes with Mn(ii), Ni(ii), Cu(ii), Zn(ii) and Cd(ii); examples with antiferromagnetic and ferromagnetic coupling
Xu, Zhiqiang; Thompson, Laurence K.; Black, Daniel A.; Ralph, Corbin; Miller, David O.; Leech, Michael A.; Howard, Judith A. K.; Journal of the Chemical Society, Dalton Transactions  (2001) 2042–; doi:10.1039/b101445p

data_7702561
_publ_section_title
;
 N--N Bridged dinuclear complexes with Mn(ii), Ni(ii), Cu(ii), Zn(ii) and
 Cd(ii); examples with antiferromagnetic and ferromagnetic coupling
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2042
_journal_paper_doi               10.1039/b101445p
_journal_year                    2001
_chemical_formula_sum            'C24 H40 Cd2 N16 O19'
_chemical_formula_weight         1081.50
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.870(3)
_cell_length_b                   13.418(8)
_cell_length_c                   14.721(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      22.7
_cell_volume                     4087(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00367
_diffrn_orient_matrix_UB_12      -0.00709
_diffrn_orient_matrix_UB_13      -0.07039
_diffrn_orient_matrix_UB_21      -0.04783
_diffrn_orient_matrix_UB_22      0.00957
_diffrn_orient_matrix_UB_23      -0.03434
_diffrn_orient_matrix_UB_31      0.00587
_diffrn_orient_matrix_UB_32      0.07357
_diffrn_orient_matrix_UB_33      -0.00231
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.09712
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5040
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        -0.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.000000188(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.873
_refine_ls_goodness_of_fit_ref   3.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0400
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                3968
_reflns_number_total             4924
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b101445p.txt
_cod_data_source_block           '_x551(7)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4087(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C24 H40 Cd2 N16 O19 '
_cod_database_code               7702561