Three-Coordinate Copper(II)-Phenolate Complexes
Brian A. Jazdzewski; Patrick L. Holland; Maren Pink; Victor G. Young; Douglas J. E. Spencer; William B. Tolman; Inorganic Chemistry 40 (2001) 6097–6107; doi:10.1021/ic010615c

data_4320602
_publ_section_title
;
 Three-Coordinate Copper(II)-Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6097
_journal_page_last               6107
_journal_paper_doi               10.1021/ic010615c
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Brian Jazdzewski'
_chemical_formula_sum            'C36 H48 Cu N2 O2'
_chemical_formula_weight         604.30
_chemical_name_common            00134
_chemical_name_systematic        Me2AcCu(OPhOMe)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.3350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.420(2)
_cell_length_b                   8.4524(5)
_cell_length_c                   19.7553(11)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.00
_cell_volume                     6659.9(6)
_computing_structure_refinement  'SIR92 (Altomare, et al., 1997)'
_computing_structure_solution
;
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32517
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4564
_reflns_number_total             7608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010615c_5.cif
_cod_data_source_block           00134
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6660.0(7)
_cod_database_code               4320602