μ-1,3-Imidazolyl-κN:κN'-bis[(diethylenetriaminato-κ^3^N)copper] triperchlorate hydrate
Bu, Weiming; Ye, Ling; Zhu, Hailiang; Yang, Guangdi; Fan, Yuguo; Tang, Wenxia; Acta Crystallographica, Section C: Crystal Structure Communications 55 (1999) IUC9900045–; doi:10.1107/s0108270199099527

data_2003107
_publ_section_title
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 \m-1,3-Imidazolyl-\kN:\kN'-bis[(diethylenetriaminato-\k^3^N)copper]
 triperchlorate hydrate
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_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
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_journal_page_first              IUC9900045
_journal_paper_doi               10.1107/s0108270199099527
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu2 (C4 H12 N3)2 (C3 H3 N2)] (Cl O4)3 , H2 O'
_chemical_formula_moiety         'C11 H27 Cu2 N8, 3(Cl O4), (H2 O) '
_chemical_formula_sum            'C11 H29 Cl3 Cu2 N8 O13'
_chemical_formula_weight         714.85
_chemical_name_systematic
;
 Hydrated,bis[(diethylenetrimine)copper]-\m-(1,3-imidazolate-N,N') triperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.905(7)
_cell_angle_beta                 86.368(9)
_cell_angle_gamma                84.220(9)
_cell_formula_units_Z            2
_cell_length_a                   8.6950(8)
_cell_length_b                   12.1085(15)
_cell_length_c                   12.4538(11)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      2.2
_cell_volume                     1286.4(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens,1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens,1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5515
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        7.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens,1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    'Placed in idealized positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0654
_refine_ls_wR_factor_obs         0.0521
_reflns_number_observed          4769
_reflns_number_total             5036
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0071sup1.cif
_cod_data_source_block           QB0071
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003107