Synthesis, characterization, and crystal structure of aquabis(4,4'-dimethoxy-2,2'-bipyridine)[μ-(2<i>R</i>,3<i>R</i>)-tartrato(4{-})]dicopper(II) octahydrate
Wiedemann, Dennis; Kulko, Roman-David; Grohmann, Andreas; Acta Crystallographica Section E 75 (2019) 972–975; doi:10.1107/S2056989019008053

data_2242977
_publ_section_title
;
 Synthesis, characterization, and crystal structure of
 aquabis(4,4'-dimethoxy-2,2'-bipyridine)[\m-(2<i>R</i>,3<i>R</i>)-tartrato(4{-})]dicopper(II)
 octahydrate
;
_journal_coeditor_code           ZQ2247
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              972
_journal_page_last               975
_journal_paper_doi               10.1107/S2056989019008053
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_iupac
'[Cu2 (C12 H12 N2 O2)2 (C4 H2 O6) (H2 O)], 8H2 O'
_chemical_formula_moiety         'C28 H28 Cu2 N4 O11, 8(H2 O)'
_chemical_formula_sum            'C28 H44 Cu2 N4 O19'
_chemical_formula_weight         867.75
_chemical_name_common
;
Aquabis(4,4'-dimethoxy-2,2'-bipyridine)[\m-(2<i>R</i>,3<i>R</i>)-\
tartrato(4-)]dicopper(II) octahydrate
;
_chemical_name_systematic
'Aqua-1\k<i>O</i>-bis(4,4'-dimethoxy-2,2'-bipyridine)-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-[\m-(2<i>R</i>,3<i>R</i>)-2,3-dioxidosuccinato-1\k^2^<i>O</i>^1^,<i>O</i>^2^:2\k^2^<i>O</i>^3^,<i>O</i>^4^]dicopper(II) octahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5134(4)
_cell_length_b                   23.7812(9)
_cell_length_c                   8.9028(4)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.4580
_cell_measurement_theta_min      3.6720
_cell_volume                     1766.88(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3031
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19893
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.835
_exptl_crystal_size_mid          0.701
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.496
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2429 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    heteroxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0455P)^2^+0.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                8476
_reflns_number_total             8971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2247sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1766.87(13)
_cod_database_code               2242977
_cod_database_fobs_code          2242977
_shelx_hkl_checksum              4459
_shelx_res_checksum              37240