Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-κ<i>N</i>^2^]pyridine-κ<i>N</i>}zinc(II) diperchlorate bis(nitromethane) solvate
Malcolm A. Halcrow; Colin A. Kilner; Mark Thornton-Pett; Acta Crystallographica Section C 56 (2000) 1425–1426; doi:10.1107/S0108270100012981

data_2011593
_publ_section_title
;Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-\k<i>N</i>^2^]pyridine-\k<i>N</i>}zinc(II)
 diperchlorate bis(nitromethane) solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1425
_journal_page_last               1426
_journal_paper_doi               10.1107/S0108270100012981
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C29 H29 N5)2] (Cl O4)2 , 2C H3 N O2'
_chemical_formula_moiety         'C58 H58 N10 Zn 2+ , 2Cl O4 - , 2C H3 N O2'
_chemical_formula_sum            'C60 H64 Cl2 N12 O12 Zn'
_chemical_formula_weight         1281.50
_chemical_name_systematic
;
Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-N^2^]pyridine-N}zinc(II)
diperchlorate bis(nitromethane) solvate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0240(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9913(2)
_cell_length_b                   19.8605(3)
_cell_length_c                   25.1833(3)
_cell_measurement_reflns_used    86756
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.64
_cell_volume                     5905.93(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 and local software'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD 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     .71073
_diffrn_reflns_av_R_equivalents  .100
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86756
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .581
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .28
_refine_diff_density_max         .51
_refine_diff_density_min         -.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .086
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^+1.2064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                9275
_reflns_number_total             13519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1431.cif
_cod_data_source_block           II
_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/c'
_cod_database_code               2011593
_cod_database_fobs_code          2011593