Aqua(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>')zinc
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 67 (2011) m1866–m1867; doi:10.1107/S1600536811050227

data_2232595
_publ_section_title
;
 Aqua(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k<i>O</i>)(nitrato-\k^2^<i>O</i>,<i>O</i>')zinc
;
_journal_coeditor_code           BT5709
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1866
_journal_page_last               m1867
_journal_paper_doi               10.1107/S1600536811050227
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N O3)2 (C12 H12 N2) (H2 O)]'
_chemical_formula_sum            'C12 H14 N4 O7 Zn'
_chemical_formula_weight         391.66
_chemical_name_systematic
;
Aqua(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-
\k<i>O</i>)(nitrato-\k^2^<i>O</i>,<i>O</i>')zinc
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.873(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9266(5)
_cell_length_b                   8.5717(3)
_cell_length_c                   16.8073(7)
_cell_measurement_reflns_used    16739
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.1
_cell_volume                     1559.33(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16739
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3596
_reflns_number_total             4193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5709.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H14 N4 O7 Zn1'
_cod_database_code               2232595
_cod_database_fobs_code          2232595