Dichlorido(hexamethylphosphamide)(morpholine-κ<i>N</i>)copper(II) at 153 K
De-Ming Xie; Xin-Ju Ma; Wen-Jie Feng; Zhan Shu; Zhi-Min Jin; Acta Crystallographica Section E 63 (2007) m1473–m1475; doi:10.1107/S1600536807016819

data_2213088
_publ_section_title
;
 Dichlorido(hexamethylphosphamide)(morpholine-\k<i>N</i>)copper(II) at
 153 K
;
_journal_coeditor_code           AT2258
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1473
_journal_page_last               m1475
_journal_paper_doi               10.1107/S1600536807016819
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C4 H9 N O) (C6 H18 N3 O P)]'
_chemical_formula_moiety         'C10 H27 Cl2 Cu N4 O2 P'
_chemical_formula_sum            'C10 H27 Cl2 Cu N4 O2 P'
_chemical_formula_weight         400.78
_chemical_name_systematic
;
Dichlorido(hexamethylphosphamide)(morpholine-\kN)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.1500(10)
_cell_angle_beta                 81.8210(10)
_cell_angle_gamma                67.9100(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2649(3)
_cell_length_b                   9.7300(3)
_cell_length_c                   12.0927(3)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.07
_cell_volume                     891.82(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8605
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.6090
_exptl_absorpt_correction_T_min  0.5294
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.479
_refine_ls_extinction_coef       0.0284(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0236
_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^)+(0.036P)^2^+0.286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                3872
_reflns_number_total             4029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2258.cif
_cod_data_source_block           I
_cod_database_code               2213088
_cod_database_fobs_code          2213088