Self-assembly of copper(I) and silver(I) complexes with square-grid and channel structures
Suenaga, Yusaku; Yan, Sheng Gang; Wu, Liang Ping; Ino, Ichiro; Kuroda-Sowa, Takayoshi; Maekawa, Masahiko; Munakata, Megumu; Journal of the Chemical Society, Dalton Transactions  (1998) 1121–; doi:10.1039/a707617g

data_7028109
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Self-assembly of copper(I) and silver(I) complexes with square-grid and
 channel structures
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1121
_journal_paper_doi               10.1039/a707617g
_journal_year                    1998
_chemical_formula_sum            'C12 H12 Cl Cu N4 O4 S4'
_chemical_formula_weight         503.49
_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             'Wed Nov  5 17:38:43 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.28(1)
_cell_angle_beta                 90.60(1)
_cell_angle_gamma                96.25(1)
_cell_formula_units_Z            2
_cell_length_a                   7.704(1)
_cell_length_b                   16.410(2)
_cell_length_c                   7.6300(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      19.4
_cell_volume                     958.6(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07626
_diffrn_orient_matrix_UB_12      0.00798
_diffrn_orient_matrix_UB_13      0.10721
_diffrn_orient_matrix_UB_21      -0.07607
_diffrn_orient_matrix_UB_22      -0.04411
_diffrn_orient_matrix_UB_23      0.05933
_diffrn_orient_matrix_UB_31      0.07383
_diffrn_orient_matrix_UB_32      -0.04184
_diffrn_orient_matrix_UB_33      -0.04662
_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  5.27
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4709
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             508.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.3610
_refine_ls_shift/esd_mean        0.0000
_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         0.0710
_reflns_number_observed          3153
_reflns_number_total             4380
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            g707617sup1.cif
_cod_data_source_block           '[Cu(bmmp)2](ClO4)'
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H12 Cl Cu N4 O4 S4 '
_cod_database_code               7028109