A redetermination of bis(ethylenediamine-<i>N</i>,<i>N</i>')bis(perchlorato-<i>O</i>)copper(II)
Maxcy, Karen R.; Turnbull, Mark M.; Acta Crystallographica Section C 55 (1999) 1986–1988; doi:10.1107/S010827019901152X

data_2009262
_publ_section_title
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 A redetermination of
 bis(ethylenediamine-<i>N</i>,<i>N</i>')bis(perchlorato-<i>O</i>)copper(II)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1986
_journal_page_last               1988
_journal_paper_doi               10.1107/S010827019901152X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (Cl O4)2 (C2 H8 N2)2]'
_chemical_formula_structural     '[Cu (Cl O4)2 (C2 H8 N2)2]'
_chemical_formula_sum            'C4 H16 Cl2 Cu N4 O8'
_chemical_formula_weight         382.65
_chemical_name_systematic
Bis(ethylenediamine-N,N')bis(perchlorato-O)copper(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.319(12)
_cell_angle_beta                 79.168(9)
_cell_angle_gamma                77.967(16)
_cell_formula_units_Z            1
_cell_length_a                   5.7100(8)
_cell_length_b                   7.8019(15)
_cell_length_c                   7.9527(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.98
_cell_measurement_theta_min      9.65
_cell_volume                     331.75(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Straver, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2002
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        5.9
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            'dichroic pink/purple'
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.36(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0973P)^2^+0.1165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                1918
_reflns_number_total             2002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1222.cif
_cod_data_source_block           KRMI64
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0973P)^2^+0.1165P] 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^)+(0.0973P)^2^+0.1165P] 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_cell_volume        331.75(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009262