True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(i) salts
Bąk, Joanna M.; Effendy,; Grabowsky, Simon; Lindoy, Leonard F.; Price, Jason R.; Skelton, Brian W.; White, Allan H.; CrystEngComm 15 (2013) 1125–; doi:10.1039/c2ce26824h

data_7209191
_publ_section_title
;
 True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(i)
 salts
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1125
_journal_paper_doi               10.1039/c2ce26824h
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H12 Cu N4, F6 P, C2 H3 N'
_chemical_formula_sum            'C10 H15 Cu F6 N5 P'
_chemical_formula_weight         413.78
_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_date             2012-04-18T12:03:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.57130(10)
_cell_length_b                   21.9018(3)
_cell_length_c                   27.8052(5)
_cell_measurement_reflns_used    16514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8039
_cell_measurement_theta_min      2.9368
_cell_volume                     5219.78(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47834
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.76243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.404(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         17660
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                14497
_reflns_number_total             17660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce26824h.txt
_cod_data_source_block           lfl12jp
_cod_database_code               7209191