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_4321801
_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
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_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            'C11 H14 Cu N3'
_chemical_formula_weight         251.80
_chemical_name_systematic
' N-phenylpiperazine/copper(I) cyanide complex'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.720(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8819(3)
_cell_length_b                   6.9190(1)
_cell_length_c                   8.6972(1)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1068.67(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens ASTRO'
_computing_data_reduction        SAINT
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens SMART'
_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_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5350
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        >1%
_diffrn_standards_interval_time  '6 hours'
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    20.16
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment
'at idealized positions with B = 1.2 B of attached atom'
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1630
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w - 1/(sigma squared F)'
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1630
_reflns_number_total             2021
_reflns_observed_criterion       'I > 2 sigma(I)'
_cod_data_source_file            ic970226b_1.cif
_cod_data_source_block           8-phpip
_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 
;
_cod_original_formula_sum        'C11 H14 Cu1 N3'
_cod_database_code               4321801