μ-Acetato-κ^2^<i>O</i>:<i>O</i>'-[7,23-dibenzyl-15,31-dichloro-3,7,11,19,23,27-hexaazatricyclo[27.3.1.1^13,17^]tetratriconta-1(32),2,11,13,15,17(34),18,27,29(33),30-decaene-33,34-diolato-κ^10^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^,<i>O</i>^1^,<i>O</i>^2^:<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^,<i>O</i>^1^,<i>O</i>^2^]dinickel(II) perchlorate acetonitrile disolvate
Juan Kong; Hong Zhou; Zhi-Quan Pan; Acta Crystallographica Section E 64 (2008) m18–m18; doi:10.1107/S1600536807061399

data_2217097
_publ_section_title
;\m-Acetato-\k^2^<i>O</i>:<i>O</i>'-[7,23-dibenzyl-15,31-dichloro-3,7,11,19,23,27-hexaazatricyclo[27.3.1.1^13,17^]tetratriconta-1(32),2,11,13,15,17(34),18,27,29(33),30-decaene-33,34-diolato-\k^10^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^,<i>O</i>^1^,<i>O</i>^2^:<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^,<i>O</i>^1^,<i>O</i>^2^]dinickel(II)
 perchlorate acetonitrile disolvate
;
_journal_coeditor_code           HG2351
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m18
_journal_page_last               m18
_journal_paper_doi               10.1107/S1600536807061399
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni2 (C42 H46 Cl2 N6 O2) (C2 H3 O2)] Cl O4, 2C2 H3 N'
_chemical_formula_moiety
'C44 H49 Cl2 N6 Ni2 O4 +, Cl O4 -, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H55 Cl3 N8 Ni2 O8'
_chemical_formula_weight         1095.77
_chemical_name_systematic
;
\m-Acetato-\k^2^<i>O</i>:<i>O</i>'-[7,23-dibenzyl-15,31-dichloro-
3,7,11,19,23,27-hexaazatricyclo[27.3.1.1^13,17^]tetratriconta-
1(32),2,11,13,15,17(34),18,27,29(33),30-
decaene-33,34-diolato-\k^10^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^,<i>O</i>^1^,
<i>O</i>^2^:<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^,<i>O</i>^1^,<i>O</i>^2^]
dinickel perchlorate acetonitrile disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7957(14)
_cell_length_b                   17.2146(15)
_cell_length_c                   18.0209(15)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     5141.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29289
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0800P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                7248
_reflns_number_total             10096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2351.cif
_cod_data_source_block           I
_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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217097
_cod_database_fobs_code          2217097