Crystal structure of diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate
Davis, Aaron B.; Fronczek, Frank R.; Wallace, Karl J.; Acta Crystallographica Section E 72 (2016) 1032–1036; doi:10.1107/S2056989016009853

data_2241738
_publ_section_title
;
 Crystal structure of
 diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           ZL2668
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1032
_journal_page_last               1036
_journal_paper_doi               10.1107/S2056989016009853
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C14 H14 N1 O4)2 (H2 O1)2], 2C2 H6 O S'
_chemical_formula_moiety         'C28 H32 N2 O10 Zn, 2(C2 H6 O S)'
_chemical_formula_sum            'C32 H44 N2 O12 S2 Zn'
_chemical_formula_weight         778.18
_chemical_name_systematic
'Diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.210(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2704(2)
_cell_length_b                   20.2885(8)
_cell_length_c                   16.0314(8)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      35.64
_cell_measurement_theta_min      2.74
_cell_volume                     1709.59(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52833
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         35.682
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.4839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                6800
_reflns_number_total             7923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2668sup1.cif
_cod_data_source_block           I
_cod_database_code               2241738
_cod_database_fobs_code          2241738
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              77455
_shelx_res_checksum              29818