Tetrahedral cobalt(ii) complexes stabilized by the aminodiphosphine PNP ligand [PNP = CH3CH2CH2N(CH2CH2PPh2)2]
Romerosa, Antonio; Saraiba-Bello, Cristobal; Serrano-Ruiz, Manuel; Caneschi, Andrea; McKee, Vickie; Peruzzini, Maurizio; Sorace, Lorenzo; Zanobini, Fabrizio; Dalton Transactions  (2003) 3233–; doi:10.1039/b305443h

data_7013192
_publ_section_title
;
 Tetrahedral cobalt(ii) complexes stabilized by the aminodiphosphine
 PNP ligand [PNP = CH3CH2CH2N(CH2CH2PPh2)2]
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3233
_journal_paper_doi               10.1039/b305443h
_journal_year                    2003
_chemical_formula_sum            'C31.8 H38.4 Cl3 Co N O1.4 P2'
_chemical_formula_weight         684.26
_chemical_name_systematic
;
?
;
_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                 130.973(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.860(5)
_cell_length_b                   13.108(2)
_cell_length_c                   22.394(4)
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.4
_cell_volume                     6617.8(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2843
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1336P)^2^+9.5197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                3578
_reflns_number_total             5829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305443h.txt
_cod_data_source_block           ms7b
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6618.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31.80 H38.40 Cl3 Co N O1.40 P2'
_cod_database_code               7013192