Chloro(diethylenetriamine)copper(II) chloride: a disordered quasi-one-dimensional structure
Pritchard, Robin G.; Ali, Majid; Munim, Abdul; Uddin, Asma; Acta Crystallographica Section C 62 (2006) m467–m468; doi:10.1107/S0108270106034305

data_2015627
_publ_section_title
;
 Chloro(diethylenetriamine)copper(II) chloride: a disordered
 quasi-one-dimensional structure
;
_journal_coeditor_code           SQ3036
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m467
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270106034305
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Cl (C4 H13 N3)] Cl'
_chemical_formula_moiety         'C4 H13 Cl1 Cu1 N3 + , Cl -'
_chemical_formula_sum            'C4 H13 Cl2 Cu N3'
_chemical_formula_weight         237.61
_chemical_name_systematic
;
Chloro(diethylenetriamine)copper(II) chloride
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0925(4)
_cell_length_b                   8.6440(4)
_cell_length_c                   8.3575(4)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     440.14(4)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection
;
KappaCCD Server Software (Nonius, 1997) and COLLECT (Nonius,
1998)
;
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1086
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         579
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.2888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                576
_reflns_number_total             579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2015627
_cod_database_fobs_code          2015627