<i>catena</i>-Poly[[[(2,2'-bipyridyl)copper(II)]-μ-<small>L</small>-alaninato] perchlorate monohydrate]
Braban, Mircea; Haiduc, Ionel; Lönnecke, Peter; Acta Crystallographica Section E 65 (2009) m51–; doi:10.1107/S1600536808040725

data_2220644
_publ_section_title
;<i>catena</i>-Poly[[[(2,2'-bipyridyl)copper(II)]-\m-<small>L</small>-alaninato]
 perchlorate monohydrate]
;
_journal_coeditor_code           TK2300
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m51
_journal_paper_doi               10.1107/S1600536808040725
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C3 H6 N O2) (C10 H8 N2)] Cl O4, H2 O'
_chemical_formula_moiety         'C13 H14 Cl Cu N3 O6, H2 O'
_chemical_formula_sum            'C13 H16 Cl Cu N3 O7'
_chemical_formula_weight         425.28
_chemical_melting_point          253
_chemical_name_common            'copper L-alaninato 2,2-bipyridyl complex'
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(2,2'-bipyridyl)copper(II)]-\m-L-alaninato]
perchlorate monohydrate]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 110.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1807(10)
_cell_length_b                   8.2656(6)
_cell_length_c                   16.1195(13)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     1643.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \f
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13671
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.4344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3611
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220644
_cod_database_fobs_code          2220644