Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)methyl]-1<i>H</i>-pyrrolato-κ<i>N</i>]copper(II)
Erdem, Sultan S.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) m1335–m1336; doi:10.1107/S1600536812040998

data_2236160
_publ_section_title
;
 Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2<i>H</i>-pyrrol-2-ylidene-\k<i>N</i>)methyl]-1<i>H</i>-pyrrolato-\k<i>N</i>]copper(II)
;
_journal_coeditor_code           CV5335
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1335
_journal_page_last               m1336
_journal_paper_doi               10.1107/S1600536812040998
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C15 H19 N2)2]'
_chemical_formula_moiety         'C30 H38 Cu N4'
_chemical_formula_sum            'C30 H38 Cu N4'
_chemical_formula_weight         518.18
_chemical_name_systematic
;
Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2<i>H</i>-pyrrol-2-ylidene-\k<i>N</i>)\
methyl]-1<i>H</i>-pyrrolato-\k<i>N</i>]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.8065(8)
_cell_angle_beta                 105.4205(8)
_cell_angle_gamma                91.9772(18)
_cell_formula_units_Z            2
_cell_length_a                   7.97370(10)
_cell_length_b                   12.0896(3)
_cell_length_c                   13.9411(4)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    6313
_cell_measurement_temperature    120.0(5)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     1292.39(5)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans '
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20968
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'metallic green'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath fragment'
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                5581
_reflns_number_total             7342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5335.cif
_cod_data_source_block           I
_cod_database_code               2236160
_cod_database_fobs_code          2236160