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_7702560
_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            'C36 H43 Br8 N18 O3.5 Zn4'
_chemical_formula_weight         1684.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.37(2)
_cell_angle_beta                 101.84(2)
_cell_angle_gamma                90.75(2)
_cell_formula_units_Z            2
_cell_length_a                   16.088(2)
_cell_length_b                   16.950(4)
_cell_length_c                   11.104(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      12.6
_cell_volume                     2802.7(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00068
_diffrn_orient_matrix_UB_12      0.01237
_diffrn_orient_matrix_UB_13      0.09442
_diffrn_orient_matrix_UB_21      -0.03948
_diffrn_orient_matrix_UB_22      -0.05098
_diffrn_orient_matrix_UB_23      -0.02167
_diffrn_orient_matrix_UB_31      0.05002
_diffrn_orient_matrix_UB_32      -0.03376
_diffrn_orient_matrix_UB_33      0.00895
_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  0.05020
_diffrn_reflns_av_sigmaI/netI    0.149
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13364
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        -0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.464
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1626.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       0.00000004(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.190
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     626
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0480
_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) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0588
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                6247
_reflns_number_total             12907
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b101445p.txt
_cod_data_source_block           '_x583(6)'
_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        2803(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C36 H43 Br8 N18 O3.50 Zn4 '
_cod_database_code               7702560