Copper(II)-induced methanolysis of a stable enediol: isolation and crystallographic characterization of chloro(methylpicolinato-<i>N</i>,<i>O</i>)(picolinato-<i>N</i>,<i>O</i>)copper(II)
Bhar, Mallika; Chaudhury, Muktimoy; Tiekink, Edward R. T.; Acta Crystallographica Section E 57 (2001) m305–m307; doi:10.1107/S160053680100873X

data_2200565
_publ_section_title
;Copper(II)-induced methanolysis of a stable enediol: isolation and
 crystallographic characterization of
 chloro(methylpicolinato-<i>N</i>,<i>O</i>)(picolinato-<i>N</i>,<i>O</i>)copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m305
_journal_page_last               m307
_journal_paper_doi               10.1107/S160053680100873X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl (C6 H4 N O2) (C7 H7 N O2)]'
_chemical_formula_moiety         'C13 H11 Cl Cu N2 O4'
_chemical_formula_sum            'C13 H11 Cl Cu N2 O4'
_chemical_formula_weight         358.24
_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'
_cell_angle_alpha                90
_cell_angle_beta                 105.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.415(2)
_cell_length_b                   9.466(2)
_cell_length_c                   14.357(6)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    173
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      7.2
_cell_volume                     1361.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3497
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .17
_refine_diff_density_max         .44
_refine_diff_density_min         -.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.7048P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .081
_reflns_number_gt                2414
_reflns_number_total             3130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1361.4(6)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200565
_cod_database_fobs_code          2200565