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_7702557
_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            'C30 H46.3 Cl4 N15 Ni2 O22.65'
_chemical_formula_weight         1238.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.277(5)
_cell_length_b                   21.233(5)
_cell_length_c                   12.479(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      29.4
_cell_volume                     5056(2)
_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      -0.02082
_diffrn_orient_matrix_UB_12      0.03627
_diffrn_orient_matrix_UB_13      0.03541
_diffrn_orient_matrix_UB_21      0.01295
_diffrn_orient_matrix_UB_22      0.02889
_diffrn_orient_matrix_UB_23      -0.05726
_diffrn_orient_matrix_UB_31      -0.04632
_diffrn_orient_matrix_UB_32      -0.00823
_diffrn_orient_matrix_UB_33      -0.04498
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03570
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       21
_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            8018
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        -2.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2546.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.734
_refine_ls_goodness_of_fit_ref   5.570
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     627
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1100
_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) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5487
_reflns_number_total             7764
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b101445p.txt
_cod_data_source_block           '_x608(2)'
_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        5055(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C30 H46.30 Cl4 N15 O22.65 Ni2 '
_cod_database_code               7702557