A tetranuclear nickel(II) cluster: bis[μ~3~-2,6-bis(methylamino)pyridine(2{-})-κ^4^<i>N</i>^2^:<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^6^]bis[μ~3~-2,6-bis(methylamino)pyridine(1{-})-κ^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^2^]dichloridotetranickel(II)
Cotton, F. Abert; Murillo, Carlos A.; Wang, Qingsheng; Acta Crystallographica Section E 63 (2007) m1905–m1905; doi:10.1107/S1600536807028371

data_2214271
_publ_section_title
;A tetranuclear nickel(II) cluster:
 bis[\m~3~-2,6-bis(methylamino)pyridine(2{-})-\k^4^<i>N</i>^2^:<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^6^]bis[\m~3~-2,6-bis(methylamino)pyridine(1{-})-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^2^]dichloridotetranickel(II)
;
_journal_coeditor_code           HY2066
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1905
_journal_page_last               m1905
_journal_paper_doi               10.1107/S1600536807028371
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni4 (C7 H9 N3)2 (C7 H10 N3)2 Cl2]'
_chemical_formula_moiety         'C28 H38 Cl2 N12 Ni4'
_chemical_formula_sum            'C28 H38 Cl2 N12 Ni4'
_chemical_formula_weight         848.44
_chemical_name_common            Ni4(dmap)4Cl2
_chemical_name_systematic
;bis[\m~3~-2,6-bis(methylamino)pyridine(2-)-\k^4^N^2^:N^1^,N^6^:N^6^]bis[\m~3~-
2,6-bis(methylamino)pyridine(1-)-\k^3^N^1^:N^2^:N^2^]dichloridotetranickel(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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.842(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.710(7)
_cell_length_b                   10.903(6)
_cell_length_c                   24.729(14)
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.48
_cell_volume                     3376(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0424
_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^)+(0.033P)^2^+0.98P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                4026
_reflns_number_total             5894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2066.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 (16 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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214271
_cod_database_fobs_code          2214271