A bipyridine-ligated zinc(II) complex with bridging flavonolate ligation: synthesis, characterization, and visible-light-induced CO release reactivity
Sorenson, Shayne; Popova, Marina; Arif, Atta M.; Berreau, Lisa M.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617011366

data_2020851
_publ_section_title
;
 A bipyridine-ligated zinc(II) complex with bridging flavonolate ligation:
 synthesis, characterization, and visible-light-induced CO release
 reactivity
;
_journal_coeditor_code           LG3207
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011366
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn2 (C15 H9 O3)2 (C10 H8 N2)2] (Cl O4)2'
_chemical_formula_moiety         'C50 H34 N4 O6 Zn2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C50 H34 Cl2 N4 O14 Zn2'
_chemical_formula_weight         1116.45
_chemical_name_systematic
'Bis(\m-4-oxo-2-phenyl-4<i>H</i>-chromen-3-olato)-\k^3^<i>O</i>^3^:<i>O</i>^3^,<i>O</i>^4^;\k^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^-bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)] bis(perchlorate)'
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0158(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6003(2)
_cell_length_b                   14.0573(3)
_cell_length_c                   15.8141(2)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2286.33(7)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997) and
<i>SIR97</i> (Altomare <i>et al.</i>,  1999)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0380P)^2^+2.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4417
_reflns_number_total             5225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3207sup1.cif
_cod_data_source_block           I
_cod_database_code               2020851
_cod_database_fobs_code          2020851
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.789
_shelx_hkl_checksum              88593
_shelx_res_checksum              82062