Extended one- and two-dimensional copper(II) complexes with bridging (N‒N) diazine ligands: structural and magnetic studies †
Xu, Zhiqiang; White, Stephen; Thompson, Laurence K.; Miller, D. O.; Ohba, Masaaki; Ōkawa, Hisashi; Wilson, Claire; Howard, Judith A. K.; Journal of the Chemical Society, Dalton Transactions  (2000) 1751–; doi:10.1039/a909824k

data_7009299
_publ_section_title
;
 Extended one- and two-dimensional copper(II) complexes with bridging
 (N--N) diazine ligands: structural and magnetic
 studies&#x200A;&#x2020;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1751
_journal_paper_doi               10.1039/a909824k
_journal_year                    2000
_chemical_formula_sum            'C11 H13 Cl4 Cu2 N7 O'
_chemical_formula_weight         528.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.94(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.754(3)
_cell_length_b                   8.466(3)
_cell_length_c                   16.334(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.6
_cell_volume                     3632.4(15)
_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      0.02035
_diffrn_orient_matrix_UB_12      -0.04798
_diffrn_orient_matrix_UB_13      0.05170
_diffrn_orient_matrix_UB_21      -0.02208
_diffrn_orient_matrix_UB_22      -0.09617
_diffrn_orient_matrix_UB_23      -0.00857
_diffrn_orient_matrix_UB_31      0.02340
_diffrn_orient_matrix_UB_32      -0.04901
_diffrn_orient_matrix_UB_33      -0.03379
_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  0.05504
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3004
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        -0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1800.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.000000122(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.224
_refine_ls_goodness_of_fit_ref   3.490
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0580
_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         0.0390
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                2301
_reflns_number_total             2930
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a909824k.txt
_cod_data_source_block           x553
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-14

2018-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

Also symmetry codes were duplicated, one of the instances
has been removed.     miguel
;
_cod_original_cell_volume        3632(1)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C11 H10 Cl2 Cu2 N7 O '
_cod_original_formula_units_Z    8
_cod_original_formula_weight     454.24
_cod_database_code               7009299