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_7702556
_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_moiety         'C20 H26 Cl4 N10 Mn2 O2 '
_chemical_formula_sum            'C20 H26 Cl4 Mn2 N10 O2'
_chemical_formula_weight         690.18
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.219(5)
_cell_length_b                   9.127(2)
_cell_length_c                   13.515(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.1
_cell_volume                     2987.4(10)
_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
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02124
_diffrn_orient_matrix_UB_12      -0.00939
_diffrn_orient_matrix_UB_13      0.06315
_diffrn_orient_matrix_UB_21      0.03470
_diffrn_orient_matrix_UB_22      0.02722
_diffrn_orient_matrix_UB_23      -0.03561
_diffrn_orient_matrix_UB_31      -0.00704
_diffrn_orient_matrix_UB_32      0.10571
_diffrn_orient_matrix_UB_33      0.01478
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3904
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -2.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1400.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.576
_refine_ls_goodness_of_fit_ref   1.620
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0295
_refine_ls_wR_factor_ref         0.0280
_reflns_number_gt                3096
_reflns_number_total             3904
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b101445p.txt
_cod_data_source_block           '_x607(1)'
_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        2987.6(9)
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C20 H26 Cl4 N10 Mn2 O2 '
_cod_database_code               7702556