Crystal structure of <i>trans</i>-aqua(perchlorato-κ<i>O</i>)bis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II) perchlorate
Govindaraj, J.; Rajkumar, K.; Ganeshraja, A. S.; Anbalagan, K.; SubbiahPandi, A.; Acta Crystallographica Section E 70 (2014) 438–440; doi:10.1107/S1600536814023496

data_2240147
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-aqua(perchlorato-\k<i>O</i>)bis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 perchlorate
;
_journal_coeditor_code           SU2799
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              438
_journal_page_last               440
_journal_paper_doi               10.1107/S1600536814023496
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (Cl O4) (C3 H10 N2)2 (H2 O)] Cl O4'
_chemical_formula_moiety         'C6 H22 Cl1 Cu N4 O5 +, Cl O4 -'
_chemical_formula_sum            'C6 H22 Cl2 Cu N4 O9'
_chemical_formula_weight         428.72
_chemical_name_systematic
'<i>trans</i>-Aqua(perchlorato-\k<i>O</i>)bis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II) perchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.022(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8563(4)
_cell_length_b                   14.2936(6)
_cell_length_c                   14.8769(7)
_cell_measurement_reflns_used    2353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.76
_cell_volume                     1645.11(14)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Oxford diffraction Xcalibur diffractometer with an Eos detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7573
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.76
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            violet-purple
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+1.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2353
_reflns_number_total             2900
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2799sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1645.11(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240147
_cod_database_fobs_code          2240147