Tetrakis(acetonitrile-<i>N</i>)copper(I) Hexafluorophosphate(V) Acetonitrile Solvate
Black, J. R.; Levason, W.; Webster, M.; Acta Crystallographica Section C 51 (1995) 623–625; doi:10.1107/S0108270194012527

data_2003355
_publ_section_title
;
 Tetrakis(acetonitrile-<i>N</i>)copper(I) Hexafluorophosphate(V)
 Acetonitrile Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              623
_journal_page_last               625
_journal_paper_doi               10.1107/S0108270194012527
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C8 H12 Cu1 N4 1+), (F6 P1 1-), C2 H3 N1'
_chemical_formula_sum            'C10 H15 Cu F6 N5 P'
_chemical_formula_weight         413.77
_chemical_name_systematic
;
Tetrakis(acetonitrile)copper(I) hexafluorophosphate(V)
Acetonitrile solvate (1/1)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.563(3)
_cell_length_b                   21.871(1)
_cell_length_c                   27.728(11)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150
_cell_volume                     5193(3)
_computing_cell_refinement       'Enraf-Nonius software'
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        'Enraf-Nonius software'
_computing_molecular_graphics
; ORTEPII (Johnson, 1976), PLUTO (Motherwell &
Clegg, 1978)
;
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device
;                                 Enraf-Nonius FAST area
                                  detector diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            '21 901'
_diffrn_reflns_theta_max         50.2
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'air sensitive needles'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.94
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0678
_reflns_number_observed          5927
_reflns_number_total             8033
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hu1132.cif
_cod_data_source_block           NUM_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0015F^2^]'
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^(F) +
0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5192.9(2.7)
_cod_original_formula_sum        'C10 H15 Cu1 F6 N5 P1'
_cod_database_code               2003355