Bis{μ-2-[(4,6-bis{(2-hydroxy-5-methylphenyl)[(pyridin-2-yl)methyl]amino}-1,3,5-triazin-2-yl)[(pyridin-2-yl-κ<i>N</i>)methyl]amino-κ<i>N</i>]-4-methylphenolato-1:2κ^2^<i>O</i>:<i>O</i>}bis[(nitrato-κ^2^<i>O</i>,<i>O</i>')zinc]‒acetonitrile‒water (2/4/1)
Maheswari, Palanisami Uma; Teat, Simon J.; Roubeau, Olivier; Reedijk, Jan; Acta Crystallographica Section E 68 (2012) m194–m195; doi:10.1107/S1600536811053451

data_2233639
_publ_section_title
;
 Bis{\m-2-[(4,6-bis{(2-hydroxy-5-methylphenyl)[(pyridin-2-yl)methyl]amino}-1,3,5-triazin-2-yl)[(pyridin-2-yl-\k<i>N</i>)methyl]amino-\k<i>N</i>]-4-methylphenolato-1:2\k^2^<i>O</i>:<i>O</i>}bis[(nitrato-\k^2^<i>O</i>,<i>O</i>')zinc]--acetonitrile--water
 (2/4/1)
;
_journal_coeditor_code           TK5033
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m194
_journal_page_last               m195
_journal_paper_doi               10.1107/S1600536811053451
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn2 (C42 H38 N9 O3)2 (N O3)2], 2C2 H3 N, 0.5H2 O'
_chemical_formula_moiety         'C84 H76 N20 O12 Zn2, 2(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C88 H83 N22 O12.5 Zn2'
_chemical_formula_weight         1779.53
_chemical_name_systematic
;
Bis{\m-2-[(4,6-bis{(2-hydroxy-5-methylphenyl)[(pyridin-2-yl)methyl]amino}-
1,3,5-triazin-2-yl)[(pyridin-2-yl-\k<i>N</i>)methyl]amino-\k<i>N</i>]-4-
methylphenolato-1:2\k^2^<i>O</i>}bis[(nitrato-\
\k^2^<i>O</i>,<i>O</i>')zinc]--acetonitrile--water (2/4/1)
;
_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                 100.253(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.154(3)
_cell_length_b                   15.3768(13)
_cell_length_c                   18.0060(16)
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.75
_cell_volume                     8488.0(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68940
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47083
_diffrn_reflns_theta_full        29.51
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         12791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0554P)^2^+3.4344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                10387
_reflns_number_total             12791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233639
_cod_database_fobs_code          2233639