Chloro[1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
Groux, Laurent F.; Zargarian, Davit; Acta Crystallographica Section E 57 (2001) m547–m548; doi:10.1107/S1600536801017925

data_2200619
_publ_section_title
;
 Chloro[1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m547
_journal_page_last               m548
_journal_paper_doi               10.1107/S1600536801017925
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni Cl (C13 H16 N) (C18 H15 P)]'
_chemical_formula_moiety         'C31 H31 Cl N Ni P'
_chemical_formula_sum            'C31 H31 Cl N Ni P'
_chemical_formula_weight         542.698
_chemical_name_systematic
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Chloro(dimethylamino-1-ethylindenyl)(triphenylphosphine)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                83.522(2)
_cell_angle_beta                 75.195(2)
_cell_angle_gamma                69.2873(14)
_cell_formula_units_Z            2
_cell_length_a                   9.0763(2)
_cell_length_b                   12.8096(3)
_cell_length_c                   13.0012(3)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      3.52
_cell_volume                     1366.51(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type  'Bruker AXS SMART 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0838
_diffrn_reflns_av_sigmaI/netI    .0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16367
_diffrn_reflns_theta_full        71.99
_diffrn_reflns_theta_max         72.66
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  .411
_exptl_absorpt_correction_T_min  .222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.3189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             568.0
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .65
_exptl_crystal_size_min          .34
_refine_diff_density_max         .685
_refine_diff_density_min         -.487
_refine_ls_extinction_coef       .0016(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          .0609
_refine_ls_R_factor_gt           .0597
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1192P)^2^+0.404P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1699
_refine_ls_wR_factor_ref         .1680
_reflns_number_gt                4940
_reflns_number_total             5153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6116.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1366.51(5)
_cod_database_code               2200619
_cod_database_fobs_code          2200619