Aqua(2,2'-bipyridyl)chloronitratocopper(II)
Youngme, Sujittra; Phatchimkun, Jaturong; Chaichit, Narongsak; Acta Crystallographica Section C 62 (2006) m574–m576; doi:10.1107/S0108270106039734

data_2015667
_publ_section_title
;
 Aqua(2,2'-bipyridyl)chloronitratocopper(II)
;
_journal_coeditor_code           AV3035
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m574
_journal_page_last               m576
_journal_paper_doi               10.1107/S0108270106039734
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N O3) Cl (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C10 H10 Cl Cu N3 O4'
_chemical_formula_sum            'C10 H10 Cl Cu N3 O4'
_chemical_formula_weight         335.20
_chemical_name_systematic
;
Aquachloronitrato(2,2'-bipyridyl)copper(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8944(3)
_cell_length_b                   10.6760(3)
_cell_length_c                   11.0496(3)
_cell_measurement_reflns_used    5409
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.31
_cell_volume                     1229.92(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000b)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000a)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.634
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0371P)^2^+0.3286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2466
_reflns_number_total             2718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015667
_cod_database_fobs_code          2015667