{2,6-Bis[(dimethylamino)methyl]phenyl-κ^2^<i>N</i>,<i>C</i>^1^,<i>N</i>'}chloronickel(II)
Castonguay, Annie; Charbonneau, Fabien; Beauchamp, André L.; Zargarian, Davit; Acta Crystallographica Section E 61 (2005) m2240–m2241; doi:10.1107/S1600536805031624

data_2207325
_publ_section_title
{2,6-Bis[(dimethylamino)methyl]phenyl-\k^2^<i>N</i>,<i>C</i>^1^,<i>N</i>'}chloronickel(II)
_journal_coeditor_code           OM6265
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2240
_journal_page_last               m2241
_journal_paper_doi               10.1107/S1600536805031624
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C12 H19 N2) Cl]'
_chemical_formula_moiety         'C12 H19 Cl N2 Ni'
_chemical_formula_sum            'C12 H19 Cl N2 Ni'
_chemical_formula_weight         285.45
_chemical_name_systematic
;
{2,6-Bis[(dimethylamino)methyl]phenyl-\k^2^N,C^1^,N'}chloronickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0386(7)
_cell_length_b                   9.0976(5)
_cell_length_c                   11.6950(7)
_cell_measurement_reflns_used    12652
_cell_measurement_temperature    473(2)
_cell_measurement_theta_max      68.90
_cell_measurement_theta_min      3.67
_cell_volume                     1283.24(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      473(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17426
_diffrn_reflns_theta_max         68.91
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         'please provide'
_refine_diff_density_min         'please provide'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.3203P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2222
_reflns_number_total             2347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6265.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (4
times).

'_geom_angle_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 (6 times).

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

The following automatic conversions were performed:

'_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 (4
times).

'_geom_angle_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 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1283.24(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207325
_cod_database_fobs_code          2207325