Crystal structure of [tris(2-benzimidazolylmethyl)amine-N,N',N'',N''']-(methanol-O)-(3,5-dinitrobenzoato-O)nickel(II) nitrate — methanol (1:3), [Ni(C24H21N7)(C7H3O6N2)(CH3OH)]2(NO3)2 · 3CH3OH
Feng-Mei Nie; Jing Chen; Fei Lu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 27–; doi:

data_8102481
_publ_section_title
;
 Crystal structure of
 [tris(2-benzimidazolylmethyl)amine-N,N',N'',N''']-(methanol-O)-(3,5-dinitrobenzoato-O)nickel(II)
 nitrate --- methanol (1:3), [Ni(C24H21N7)(C7H3O6N2)(CH3OH)]2(NO3)2
 &#x00B7; 3CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C33.5 H34 N10 Ni O11.5'
_chemical_formula_weight         819.42
_chemical_name_systematic
; 
[tris(2-benzimidazolylmethyl)amine-N, N^'^, N^''^, N^'''^]
(methanol-O)(3,5-dinitrobenzoate-O)Nickel(II) nitrate-methanol, 
[Ni(C~24~H~21~N~7~)(C~7~H~3~O~6~N~2~)(CH~3~OH)]~2~(NO~3~)~2~?(CH~3~OH)~3~
;
_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                 104.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.157(4)
_cell_length_b                   16.337(3)
_cell_length_c                   23.218(5)
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      22.824
_cell_measurement_theta_min      1.541
_cell_volume                     7395(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40712
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         12922
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+64.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                10828
_reflns_number_total             12922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2670.cff
_cod_data_source_block           r80427i
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33.50 H34 N10 Ni O11.50'
_cod_database_code               8102481