Crystal Structures of a Series of Complexes Produced by Reaction of Copper(I) Cyanide with Diamines
Fred B. Stocker; Teodora P. Staeva; Chad M. Rienstra; Doyle Britton; Inorganic Chemistry 38 (1999) 984–991; doi:10.1021/ic970226b

data_4321812
_publ_contact_author
;
Fred Stocker
Department of Chemistry
Macalester College
St. Paul, MN 55105
;
_publ_contact_author_email       stocker@macalester.edu
_publ_contact_author_fax         612-696-6432
_publ_contact_author_phone       612-696-6351
_publ_section_title
;
 Crystal Structures of a Series of Complexes Produced by Reaction of
 Copper(I) Cyanide with Diamines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              984
_journal_page_last               991
_journal_paper_doi               10.1021/ic970226b
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        systhesis
_chemical_formula_sum            'C9 H13 Cu2 N5'
_chemical_formula_weight         318.33
_chemical_name_systematic
' hydrogen cyanide/copper(I) cyanide/diazobicyclooctane complex'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   8.714(3)
_cell_length_c                   8.083(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     531.5(4)
_computing_cell_refinement       CAD-4
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_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'CAD-4 diffractometer'
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    39.91
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.57
_refine_ls_abs_structure_details 'enantiomer that gave lower wR reported'
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
'at idealized positions with B = 1.2 B of attached atom'
_refine_ls_matrix_type           full
_refine_ls_number_reflns         560
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(sigma squared F)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          485
_reflns_number_total             560
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ic970226b_2.cif
_cod_data_source_block           2-dabcoH
_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/(sigma squared F)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(sigma squared
F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        531.5(6)
_cod_database_code               4321812