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_7027991
_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            'C13 H17 Cu F6 N5 P S'
_chemical_formula_weight         483.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Feb 19 16:05:41 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.84(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.129(6)
_cell_length_b                   18.119(7)
_cell_length_c                   12.492(7)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      6.8
_cell_measurement_theta_min      3.3
_cell_volume                     1826.8(18)
_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 AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08613
_diffrn_orient_matrix_UB_12      -0.03883
_diffrn_orient_matrix_UB_13      -0.01851
_diffrn_orient_matrix_UB_21      0.08289
_diffrn_orient_matrix_UB_22      -0.03909
_diffrn_orient_matrix_UB_23      0.02444
_diffrn_orient_matrix_UB_31      -0.03259
_diffrn_orient_matrix_UB_32      0.00318
_diffrn_orient_matrix_UB_33      0.07457
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.18
_diffrn_reflns_av_sigmaI/netI    0.131
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4644
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -4.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.125
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         0.5610
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0679
_reflns_number_observed          1644
_reflns_number_total             4346
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d800549sup1.cif
_cod_data_source_block           '[Cu2(abt)2(CH3CN)4](PF6)2'
_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) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1826(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C13 H17 Cu F6 N5 P S '
_cod_database_code               7027991