(4-Aminobenzoato-κ^2^<i>O</i>,<i>O</i>')chlorido(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
Okabe, Nobuo; Tsuji, Akio; Yodoshi, Masahiro; Acta Crystallographica Section E 63 (2007) m2108–m2109; doi:10.1107/S1600536807032837

data_2214686
_publ_section_title
;(4-Aminobenzoato-\k^2^<i>O</i>,<i>O</i>')chlorido(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2108
_journal_page_last               m2109
_journal_paper_doi               10.1107/S1600536807032837
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H6 N O2) Cl (C10 H9 N3)], H2 O'
_chemical_formula_moiety         'C17 H15 Cl Cu N4 O2, H2 O '
_chemical_formula_sum            'C17 H17 Cl Cu N4 O3'
_chemical_formula_weight         424.35
_chemical_name_systematic
;
(4-Aminobenzoato-\k^2^<i>O</i>,<i>O</i>')chlorido(di-2-pyridylamine-\
\k^2^<i>N</i>,<i>N</i>')copper(II) monohydrat
;
_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                 100.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.860(10)
_cell_length_b                   12.100(10)
_cell_length_c                   14.600(10)
_cell_measurement_reflns_used    14678
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1712(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS
(Betteridge <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEP3 (Farrugia, 1997), and PLATON (Spek, 2003)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9898
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16167
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3922
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.6204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3424
_reflns_number_total             3922
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb2471.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H17 Cl Cu N4 O3 '
_cod_database_code               2214686