Di-μ-chlorido-bis{[2-({[2-(2-pyridyl)ethyl](2-pyridylmethyl)amino}methyl)phenol]zinc(II)} bis(perchlorate) dihydrate
Coelho, Sara E.; Terra, Geovana G.; Bortoluzzi, Adailton J.; Acta Crystallographica Section E 66 (2010) m229–m230; doi:10.1107/S1600536810003259

data_2224952
_publ_section_title
;Di-\m-chlorido-bis{[2-({[2-(2-pyridyl)ethyl](2-pyridylmethyl)amino}methyl)phenol]zinc(II)}
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           FJ2277
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m229
_journal_page_last               m230
_journal_paper_doi               10.1107/S1600536810003259
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 Cl2 (C20 H21 N3 O)2] (Cl O4)2, 2H2 O'
_chemical_formula_moiety
'C40 H42 Cl2 N6 O2 Zn2 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C40 H46 Cl4 N6 O12 Zn2'
_chemical_formula_weight         1075.37
_chemical_name_systematic
;
Di-\m-chlorido-bis{[2-({[2-(2-pyridyl)ethyl](2-
pyridylmethyl)amino}methyl)phenol]zinc(II)} bis(perchlorate) dihydrate
;
_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 (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.779(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3394(14)
_cell_length_b                   13.2714(9)
_cell_length_c                   14.751(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.08
_cell_measurement_theta_min      8.26
_cell_volume                     2300.3(5)
_computing_cell_refinement
'SET4 in CAD-4 Software  (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4253
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.6659
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[PLATON (Spek, 2009) and North <i>et al.</i> (1968)]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0568P)^2^+1.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2810
_reflns_number_total             4088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2277.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_cell_volume        2300.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224952
_cod_database_fobs_code          2224952