Bis(<i>tert</i>-butyl isocyanide-κ<i>C</i>)[4-fluoro-<i>N</i>-({2-[<i>N</i>-(4-fluorophenyl)carboximidoyl]cyclopenta-2,4-dien-1-ylidene}methyl)anilinido-κ^2^<i>N</i>,<i>N</i>']copper(I)
Willcocks, Alexander M.; Johnson, Andrew L.; Raithby, Paul R.; Schiffers, Stefanie; Warren, John E.; Acta Crystallographica Section C 67 (2011) m215–m217; doi:10.1107/S010827011101972X

data_2018154
_publ_section_title
;
 Bis(<i>tert</i>-butyl
 isocyanide-\k<i>C</i>)[4-fluoro-<i>N</i>-({2-[<i>N</i>-(4-fluorophenyl)carboximidoyl]cyclopenta-2,4-dien-1-ylidene}methyl)anilinido-\k^2^<i>N</i>,<i>N</i>']copper(I)
;
_journal_coeditor_code           SK3409
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m215
_journal_page_last               m217
_journal_paper_doi               10.1107/S010827011101972X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C19 H13 F2 N2) (C5 H9 N)2]'
_chemical_formula_moiety         'C29 H31 Cu F2 N4'
_chemical_formula_sum            'C29 H31 Cu F2 N4'
_chemical_formula_weight         537.12
_chemical_name_systematic
'Bis(<i>tert</i>-butyl isocyanide-\k<i>C</i>)[4-fluoro-<i>N</i>-({2-[<i>N</i>-(4-fluorophenyl)carboximidoyl]cyclopenta-2,4-dien-1-ylidene}methyl)anilinido-\k^2^<i>N</i>,<i>N</i>']copper(I)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.462(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.943(4)
_cell_length_b                   9.240(2)
_cell_length_c                   21.642(5)
_cell_measurement_reflns_used    31260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      1.9
_cell_volume                     2764.6(12)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6939
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27368
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.6015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                5331
_reflns_number_total             7148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3409.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018154
_cod_database_fobs_code          2018154