Metal complexes of Co, Ni and Cu with the pincer ligand HN(CH(2)CH(2)P(i)Pr(2))(2): preparation, characterization and electrochemistry.
Rozenel, Sergio S.; Kerr, John B.; Arnold, John; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10397–10405; doi:10.1039/c1dt10599j

data_7016689
_publ_section_title
;
 Metal complexes of Co, Ni and Cu with the pincer ligand
 HN(CH(2)CH(2)P(i)Pr(2))(2): preparation, characterization and
 electrochemistry.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10397
_journal_page_last               10405
_journal_paper_doi               10.1039/c1dt10599j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H37 Br Cu N P2'
_chemical_formula_sum            'C16 H37 Br Cu N P2'
_chemical_formula_weight         448.86
_chemical_name_common            hb_01_37_01
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                88.971(2)
_cell_angle_beta                 76.820(2)
_cell_angle_gamma                70.614(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9127(17)
_cell_length_b                   14.507(2)
_cell_length_c                   14.876(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.72
_cell_volume                     2158.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      127(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.3148
_exptl_absorpt_correction_T_min  0.0934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0284P)^2^+0.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                7044
_reflns_number_total             7882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10599j.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2158.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016689