A polymorph of tetrakis(acetonitrile-κ<i>N</i>)copper(I) tetrafluoridoborate
Bats, Jan W.; Kretz, Tonia; Lerner, Hans-Wolfram; Acta Crystallographica Section C 65 (2009) m94–m96; doi:10.1107/S0108270109001139

data_2016955
_publ_section_title
;
 A polymorph of tetrakis(acetonitrile-\k<i>N</i>)copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           FG3075
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m94
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270109001139
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C2 H3 N)4] B F4'
_chemical_formula_moiety         'C8 H12 Cu N4 +, B F4 -'
_chemical_formula_sum            'C8 H12 B Cu F4 N4'
_chemical_formula_weight         314.57
_chemical_name_systematic
;
tetrakis(acetonitrile-\k<i>N</i>)copper(I) tetrafluoridoborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.3184(7)
_cell_length_b                   20.2887(15)
_cell_length_c                   23.822(3)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     4020.4(7)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SIEMENS SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54515
_diffrn_reflns_theta_full        32.0
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         1189
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.993
_refine_ls_abs_structure_details 'Flack (1983), 5847 Friedel pairs'
_refine_ls_abs_structure_Flack   0.265(15)
_refine_ls_extinction_coef       0.00126(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         13482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+10P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                11521
_reflns_number_total             13482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3075.cif
_cod_data_source_block           I
_cod_database_code               2016955
_cod_database_fobs_code          2016955