(Acetato-κ<i>O</i>)aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)(picolinato-κ^2^<i>N</i>,<i>O</i>)copper(II) 0.87-hydrate: a <i>Z</i>' <b>></b> 1 structure
Chamayou, Anne-Christine; Biswas, Chaitali; Ghosh, Ashutosh; Janiak, Christoph; Acta Crystallographica Section C 65 (2009) m311–m313; doi:10.1107/S0108270109028005

data_2017231
_publ_section_title
;(Acetato-\k<i>O</i>)aqua(1<i>H</i>-imidazole-\k<i>N</i>^3^)(picolinato-\k^2^<i>N</i>,<i>O</i>)copper(II)
 0.87-hydrate: a <i>Z</i>' <b>></b> 1 structure
;
_journal_coeditor_code           FG3110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m311
_journal_page_last               m313
_journal_paper_doi               10.1107/S0108270109028005
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C6 H4 N O2) (C2 H3 O2) (C3 H4 N2) (H2 O)] , 0.87H2 O'
_chemical_formula_moiety         'C11 H13 Cu N3 O5 , O0.87'
_chemical_formula_sum            'C11 H13 Cu N3 O5.87'
_chemical_formula_weight         346.44
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)aqua(1<i>H</i>-imidazole-\k<i>N</i>^3^)(picolinato-
\k^2^<i>N</i>,<i>O</i>)copper(II) 0.87-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.333(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5708(13)
_cell_length_b                   6.5334(5)
_cell_length_c                   29.437(2)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.790
_cell_volume                     2808.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30383
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.4344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3948
_reflns_number_total             5430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017231
_cod_database_fobs_code          2017231