Tetrakis(acetonitrile-<i>N</i>)copper(I) Tetrafluoroborate
Jones, Peter G.; Crespo, Olga; Acta Crystallographica Section C 54 (1998) 18–20; doi:10.1107/S0108270197013322

data_2006919
_publ_section_title
;
 Tetrakis(acetonitrile-<i>N</i>)copper(I) Tetrafluoroborate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              18
_journal_page_last               20
_journal_paper_doi               10.1107/S0108270197013322
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C2 H3 N)4] , B F4'
_chemical_formula_moiety         'C8 H12 Cu N4 1+ , B F4 1-'
_chemical_formula_sum            'C8 H12 B Cu F4 N4'
_chemical_formula_weight         314.57
_chemical_name_systematic
;
 Tetrakis(acetonitrilo)copper(I) Tetrafluoroborate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.882(4)
_cell_length_b                   8.3285(12)
_cell_length_c                   20.338(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     4045.3(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS (Fait, 1991)'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-scans
_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  0.0072
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7131
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   '\y scans; XEMP (Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.597(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.917
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_obs          .0437
_refine_ls_shift/esd_max         -0.117
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0907
_refine_ls_wR_factor_obs         .0834
_reflns_number_observed          4835
_reflns_number_total             7110
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1379.cif
_cod_data_source_block           domingo
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] 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^)+(0.0373P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4045.2(11)
_cod_database_code               2006919