Aquadichloro(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N,N</i>')copper(II)
Lemoine, Pascale; Viossat, Bernard; Daran, Jean-Claude; Acta Crystallographica Section E 59 (2003) m17–m19; doi:10.1107/S1600536802022249

data_2202159
_publ_section_title
;
 Aquadichloro(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N,N</i>')copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m17
_journal_page_last               m19
_journal_paper_doi               10.1107/S1600536802022249
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Cl2 (C14 H12 N2)  (H2O)]'
_chemical_formula_moiety         'C14 H14 Cl2 Cu1 N2 O1'
_chemical_formula_sum            'C14 H14 Cl2 Cu N2 O'
_chemical_formula_weight         360.71
_chemical_name_systematic
;
Aquadichloro(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4620(10)
_cell_length_b                   8.0930(10)
_cell_length_c                   9.8230(10)
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.15
_cell_volume                     725.27(14)
_computing_cell_refinement       'IPDS Manual'
_computing_data_collection       'IPDS Manual (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Version 1.63.02; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5663
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.5686
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'multi-scan (SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      1.63(2)
_exptl_crystal_density_method    'flotation in CCl~4~/C~2~H~4~Br~2~'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details
'Flack (1983), 0000 Friedel pairs [Please provide]'
_refine_ls_abs_structure_Flack   0.538(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                2425
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6007.cif
_cod_data_source_block           I
_cod_original_cell_volume        725.30(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H14 Cl2 Cu1 N2 O1'
_cod_database_code               2202159
_cod_database_fobs_code          2202159