Dicopper complexes derived from 4-amino-2,1,3-benzothiadiazole with versatile co-ordination number and geometry
Munakata, Megumu; He, Haiyang; Kuroda-Sowa, Takayoshi; Maekawa, Masahiko; Suenaga, Yuichi; Journal of the Chemical Society, Dalton Transactions  (1998) 1499–; doi:10.1039/a800549d

data_7027993
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Dicopper complexes derived from 4-amino-2,1,3-benzothiadiazole with
 versatile co-ordination number and geometry
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_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1499
_journal_paper_doi               10.1039/a800549d
_journal_year                    1998
_chemical_formula_sum            'C18 H18 Cl2 Cu2 N6 O8 S2'
_chemical_formula_weight         708.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Feb 19 16:03:42 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.69(2)
_cell_angle_beta                 107.94(2)
_cell_angle_gamma                79.49(2)
_cell_formula_units_Z            2
_cell_length_a                   11.649(3)
_cell_length_b                   14.521(2)
_cell_length_c                   8.221(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      18.9
_cell_volume                     1300.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00383
_diffrn_orient_matrix_UB_12      0.04361
_diffrn_orient_matrix_UB_13      -0.09027
_diffrn_orient_matrix_UB_21      -0.06405
_diffrn_orient_matrix_UB_22      0.04536
_diffrn_orient_matrix_UB_23      0.03560
_diffrn_orient_matrix_UB_31      0.06523
_diffrn_orient_matrix_UB_32      0.03081
_diffrn_orient_matrix_UB_33      0.08332
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  83.35
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        6.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   67.724
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     0
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          1.5325
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00007|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         1.5767
_reflns_number_observed          3009
_reflns_number_total             5965
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d800549sup1.cif
_cod_data_source_block           master_XTL_file
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00007|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00007|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1300.3(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C18 H18 Cl2 Cu2 N6 O8 S2 '
_cod_database_code               7027993