Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II) bis(perchlorate) chloroform disolvate
Song, Rui-Feng; Li, Jian-Rong; Zou, Ru-Qiang; Acta Crystallographica Section E 61 (2005) m2305–m2307; doi:10.1107/S1600536805032046

data_2207196
_publ_section_title
;
 Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II)
 bis(perchlorate) chloroform disolvate
;
_journal_coeditor_code           CV6583
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2305
_journal_page_last               m2307
_journal_paper_doi               10.1107/S1600536805032046
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C14 H12 N4)2] (Cl O4)2, 2C H Cl3'
_chemical_formula_moiety         'C28 H24 N8 Ni 2+, 2Cl O4 -, 2C H Cl3'
_chemical_formula_sum            'C30 H26 Cl8 N8 Ni O8'
_chemical_formula_weight         968.90
_chemical_name_systematic
;
Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II) bis(perchlorate)
chloroform disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.551(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.297(6)
_cell_length_b                   17.257(5)
_cell_length_c                   23.801(7)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6076
_cell_measurement_theta_min      2.9857
_cell_volume                     8192(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23272
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^+8.6393P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4749
_reflns_number_total             8395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6583.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_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207196
_cod_database_fobs_code          2207196