Tetraaquabis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)zinc(II) bis[(2-{3-[2-(carboxylatomethoxy-κ^2^<i>O</i>,<i>O</i>')phenyl]pyrazol-1-yl-κ<i>N</i>^2^}acetato-κ<i>O</i>)chloridozincate(II)]
Yang, Jie; Shen, Lei; Ji, Cheng; Shen, Xiao-Feng; Yang, Gao-Weng; Acta Crystallographica Section E 68 (2012) m817–; doi:10.1107/S1600536812023045

data_2235241
_publ_section_title
;
 Tetraaquabis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)zinc(II)
 bis[(2-{3-[2-(carboxylatomethoxy-\k^2^<i>O</i>,<i>O</i>')phenyl]pyrazol-1-yl-\k<i>N</i>^2^}acetato-\k<i>O</i>)chloridozincate(II)]
;
_journal_coeditor_code           SU2397
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m817
_journal_paper_doi               10.1107/S1600536812023045
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C3 H7 N O)2 (H2 O)4] [Zn (C13 H10 N2 O5) Cl]2'
_chemical_formula_moiety
'C6 H22 N2 O6 Zn 2+, 2(C13 H10 Cl N2 O5 Zn -)'
_chemical_formula_sum            'C32 H42 Cl2 N6 O16 Zn3'
_chemical_formula_weight         1033.79
_chemical_name_systematic
;
Tetraaquabis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)zinc(II)
bis[(2-{3-[2-(carboxylatomethoxy-\k^2^<i>O</i>,<i>O</i>')phenyl]pyrazol-1-
yl-\k<i>N</i>^2^}acetato-\k<i>O</i>)chloridozincate(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.06(3)
_cell_angle_beta                 101.22(3)
_cell_angle_gamma                107.95(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0040(16)
_cell_length_b                   8.7276(17)
_cell_length_c                   15.782(3)
_cell_measurement_reflns_used    10740
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.05
_cell_volume                     1026.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and CrystalStructure (Rigaku/MSC, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.6855
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3632
_reflns_number_total             4704
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2397.cif
_cod_data_source_block           I
_cod_original_cell_volume        1026.6(3)
_cod_database_code               2235241
_cod_database_fobs_code          2235241