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_4321803
_publ_contact_author
;
Fred Stocker
Department of Chemistry
Macalester College
St. Paul, MN 55105
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_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            'C7 H11 Cu2 N5'
_chemical_formula_weight         292.29
_chemical_name_systematic
' copper(I) cyanide/hydrogen cyanide/piperazine complex'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 133.70
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   8.354(2)
_cell_length_c                   15.989(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      11.0
_cell_volume                     1986.7(12)
_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_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -22
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_diffrn_standards_decay_%        >1%
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    42.62
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.000000380
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment
'at idealized positions with B = 1.2 B of attached atom'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.04
_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          1658
_reflns_number_total             3081
_reflns_observed_criterion       'I>2 sigma(I)'
_cod_data_source_file            ic970226b_5.cif
_cod_data_source_block           5-pipH
_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        1987(3)
_cod_database_code               4321803