Bis[2-(2-hydroxymethyl)pyridine-κ^2^<i>N</i>,<i>O</i>](pivalato-κ<i>O</i>)copper(II)
Shaikh, M. Mobin; Mishra, Veenu; Ram, Priti; Birla, Anil; Acta Crystallographica Section E 68 (2012) m1055–; doi:10.1107/S1600536812030917

data_2235752
_publ_section_title
;
 Bis[2-(2-hydroxymethyl)pyridine-\k^2^<i>N</i>,<i>O</i>](pivalato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           BT5967
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1055
_journal_paper_doi               10.1107/S1600536812030917
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C5 H9 O2)2 (C6 H7 N O)2]'
_chemical_formula_moiety         'C22 H32 Cu N2 O6'
_chemical_formula_sum            'C22 H32 Cu N2 O6'
_chemical_formula_weight         484.04
_chemical_name_systematic
;
Bis[2-(2-hydroxymethyl)pyridine-\k^2^<i>N</i>,<i>O</i>](pivalato-
\k<i>O</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.907(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.797(5)
_cell_length_b                   8.829(5)
_cell_length_c                   13.674(5)
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.6310
_cell_measurement_theta_min      3.2311
_cell_volume                     1182.1(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Super Nova'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6929
_diffrn_reflns_theta_full        71.77
_diffrn_reflns_theta_max         71.77
_diffrn_reflns_theta_min         5.47
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.7055
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0711P)^2^+0.5457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2052
_reflns_number_total             2282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5967.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235752
_cod_database_fobs_code          2235752