Solution Reactions of a Bis(pyrrolylaldiminate)copper(II) Complex with Peralkyl Zinc, Aluminum, and Boron Reagents: Investigation of the Pathways Responsible for Copper Metal Deposition
Vidjayacoumar, Balamurugan; Emslie, David J. H.; Blackwell, James M.; Clendenning, Scott B.; Britten, James F.; Chemistry of Materials 22 (2010) 4854–; doi:10.1021/cm101443x

data_4000902
_publ_section_title
;
 Solution Reactions of a Bis(pyrrolylaldiminate)copper(II) Complex with
 Peralkyl Zinc, Aluminum, and Boron Reagents: Investigation of the
 Pathways Responsible for Copper Metal Deposition
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4854
_journal_paper_doi               10.1021/cm101443x
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C16 H22 Cu2 N4 C3.5 H4'
_chemical_formula_sum            'C19.5 H26 Cu2 N4'
_chemical_formula_weight         443.52
_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'
_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                 101.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7348(9)
_cell_length_b                   9.0159(9)
_cell_length_c                   23.491(2)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      2.43
_cell_volume                     2021.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24707
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0382P)^2^+1.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                4009
_reflns_number_total             4655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm101443x_si_003.cif
_cod_data_source_block           balacu_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'p 121/n1'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C19.50 H26 Cu2 N4'
_cod_database_code               4000902