Structural and Electronic Properties of Old and New A2[M(pinF)2] Complexes
Laleh Tahsini; Sarah E. Specht; June S. Lum; Joshua J. M. Nelson; Alexandra F. Long; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 52 (2013) 14050–14063; doi:10.1021/ic401837y

data_4336988
_publ_section_title
;
 Structural and Electronic Properties of Old and New A2[M(pinF)2]
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14050
_journal_page_last               14063
_journal_paper_doi               10.1021/ic401837y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H15 Cu0.5 F12 N2 O2'
_chemical_formula_weight         479.03
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.7604(12)
_cell_length_b                   8.4356(5)
_cell_length_c                   21.1710(13)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.80
_cell_volume                     3529.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+36.0590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.2922
_reflns_number_gt                2701
_reflns_number_total             3251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401837y_si_002_7.cif
_cod_data_source_block           lhd350a_0ma_Compound_8
_cod_original_formula_sum        'C12 H15 Cu0.50 F12 N2 O2'
_cod_database_code               4336988