Crystal structure of bis[μ-methoxy(pyridin-2-yl)methanolato-κ3N,O:O]bis[chloridocopper(II)]
Boonlue, Sujirat; Sirikulkajorn, Anchalee; Chainok, Kittipong; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m44–; doi:10.1107/S2056989015001310

data_2019825
_publ_section_title
;
 Crystal structure of
 bis[\m-methoxy(pyridin-2-yl)methanolato-\k3N,O:O]bis[chloridocopper(II)]
;
_journal_coeditor_code           CQ2013
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m44
_journal_paper_doi               10.1107/S2056989015001310
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C7 H8 N1 O2)2 Cl2]'
_chemical_formula_moiety         'C14 H16 Cl2 Cu2 N2 O4'
_chemical_formula_sum            'C14 H16 Cl2 Cu2 N2 O4'
_chemical_formula_weight         474.29
_chemical_name_systematic
Bis[\m-methoxy(pyridin-2-yl)methanolato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[chloridocopper(II)]
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.280(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5568(14)
_cell_length_b                   4.0728(6)
_cell_length_c                   19.257(3)
_cell_measurement_reflns_used    546
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.57
_cell_volume                     824.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010), <i>enCIFer</i> (Allen  <i>et al.</i>,
2004) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0544P)^2^+0.5475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1030
_reflns_number_total             1485
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cq2013sup1.cif
_cod_data_source_block           I
_cod_database_code               2019825
_cod_database_fobs_code          2019825
_shelx_hkl_checksum              96679
_shelx_res_checksum              47605