μ-3,4'-Bi-1,2,4-triazole-di-μ-chloro-cuivre(II) monohydraté
Guédira, Fouzia; Saidi Idrissi, Malika; Krautscheid, Harald; El Ammari, Lahcen; Acta Crystallographica Section C 59 (2003) m530–m532; doi:10.1107/S0108270103021516

data_2013563
_publ_section_title
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 \m-3,4'-Bi-1,2,4-triazole-di-\m-chloro-cuivre(II) monohydrat\'e
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m530
_journal_page_last               m532
_journal_paper_doi               10.1107/S0108270103021516
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Cl2 (C4 H4 N6)], H2 O'
_chemical_formula_moiety         'C4 H4 Cl2 Cu N6, H2 O'
_chemical_formula_sum            'C4 H6 Cl2 Cu N6 O'
_chemical_formula_weight         288.59
_chemical_name_systematic
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\m-3,4'-Bi-1,2,4-triazole-di-\m-chloro-cuivre(II) monohydrat\'e
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_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6915(17)
_cell_length_b                   7.1211(12)
_cell_length_c                   18.551(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.2
_cell_volume                     884.0(3)
_computing_cell_refinement       Stadi4
_computing_data_collection       'Stadi4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (STOE, 1997)'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE STADI IV '
_diffrn_measurement_method       'STOE STADI IV'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2328
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.341
_refine_ls_abs_structure_details 'Flack (1983), 390 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.021P)^2^+0.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                945
_reflns_number_total             975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1028.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2013563