Chloro(di-2-pyridyl-κ<i>N</i>-amine)(propionato-κ^2^<i>O</i>,<i>O</i>')copper(II) monohydrate
Sujittra Youngme; Kandasamy Chinnakali; Suchada Chantrapromma; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 899–901; doi:10.1107/S0108270199002048

data_2008590
_publ_section_title
;Chloro(di-2-pyridyl-\k<i>N</i>-amine)(propionato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1107/S0108270199002048
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[CuCl(C3 H5 O2 )(C10 H9 N3 )] , H2 O'
_chemical_formula_moiety         'C13 H14 ClCuN3 O2 , H2 O'
_chemical_formula_sum            'C13 H16 Cl Cu N3 O3'
_chemical_formula_weight         361.28
_chemical_name_systematic
;
Chloro(di-2-pyridylamine-N,N')(propionato-O,O')copper(II) Monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.6510(10)
_cell_angle_beta                 100.5400(10)
_cell_angle_gamma                93.4480(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3993(2)
_cell_length_b                   8.9006(2)
_cell_length_c                   11.7469(3)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.35
_cell_volume                     741.11(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\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  0.031
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6061
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
empirical (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.031
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3060
_reflns_number_total             3525
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            na1404.cif
_cod_data_source_block           I
_cod_database_code               2008590