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_4321814
_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        synthesis
_chemical_formula_sum            'C8 H16 Cu2 N4'
_chemical_formula_weight         295.34
_chemical_name_systematic
' N,N,N',N'-tetramethylethylenediamine/copper(I) cyanide complex'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.889(4)
_cell_length_b                   33.380(8)
_cell_length_c                   9.012(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      10.0
_cell_volume                     3576.5(19)
_computing_cell_refinement       CAD-4
_computing_data_collection       CAD-4
_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'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5537
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        >1%
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.50
_exptl_absorpt_correction_T_max  1.87
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.28
_refine_ls_abs_structure_details
;both polarities refined to the
      same wR value - one was chosen arbitrarily
;
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment
'at idealized positions with B = 1.2 B of attached atom'
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2983
_refine_ls_R_factor_obs          0.068
_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
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2983
_reflns_number_total             5534
_reflns_observed_criterion       'I > 2 sigma(I)'
_cod_data_source_file            ic970226b_7.cif
_cod_data_source_block           7-tetmen
_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        3576(3)
_cod_database_code               4321814