Chloro[η^5^-1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II) diethyl ether hemisolvate
Castonguay, Annie; Beauchamp, André L.; Vachon, Jason; Zargarian, Davit; Acta Crystallographica Section E 61 (2005) m1512–m1513; doi:10.1107/S160053680502129X

data_2206439
_publ_section_title
;
 Chloro[\h^5^-1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
 diethyl ether hemisolvate
;
_journal_coeditor_code           HB6236
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1512
_journal_page_last               m1513
_journal_paper_doi               10.1107/S160053680502129X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C13 H16 N) Cl (C18 H15 P], 0.5C4 H10 O'
_chemical_formula_moiety         'C31 H31 Cl N Ni P, 0.5C4 H10 O'
_chemical_formula_sum            'C33 H36 Cl N Ni O0.5 P'
_chemical_formula_weight         579.77
_chemical_name_systematic
;
Chloro[\h^5^-1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
diethyl ether hemisolvate
;
_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                100.725(2)
_cell_angle_beta                 98.363(2)
_cell_angle_gamma                90.364(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7839(5)
_cell_length_b                   12.9973(6)
_cell_length_c                   18.0683(8)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      3.46
_cell_volume                     2916.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36298
_diffrn_reflns_theta_full        55.16
_diffrn_reflns_theta_max         55.16
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4733
_reflns_number_total             7196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6236.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C33 H36 Cl1 N1 Ni1 O0.5 P1'
_cod_database_code               2206439
_cod_database_fobs_code          2206439