Poly[[dicopper(II)-μ-4,4'-bipyridyl-bis[μ-<i>N</i>-(hydroxypropyl)propane-1,3-diamine]] bis(perchlorate)]
Zhen-Ming Zhang; Da-Qi Wang; Gao Jian; Shuan Li; Acta Crystallographica Section E 63 (2007) m172–m174; doi:10.1107/S1600536806053165

data_2211805
_publ_section_title
;Poly[[dicopper(II)-\m-4,4'-bipyridyl-bis[\m-<i>N</i>-(hydroxypropyl)propane-1,3-diamine]]
 bis(perchlorate)]
;
_journal_coeditor_code           EZ2054
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_page_last               m174
_journal_paper_doi               10.1107/S1600536806053165
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C6 H15 N2 O)2 (C10 H8 N2)] (Cl O4)2'
_chemical_formula_moiety         'C22 H38 Cu2 N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C22 H38 Cl2 Cu2 N6 O10'
_chemical_formula_weight         744.56
_chemical_name_systematic
;
Poly[[dicopper(II)-\m-4,4'-bipyridyl-bis[\m-N-(hydroxylpropyl)propane-1,3-
diamine]] bis(perchlorate)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.175(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.989(2)
_cell_length_b                   19.699(3)
_cell_length_c                   13.297(3)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      2.5
_cell_volume                     3139.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.083
_diffrn_reflns_av_sigmaI/netI    0.103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8102
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.151
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.096P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.210
_reflns_number_gt                1223
_reflns_number_total             2748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211805
_cod_database_fobs_code          2211805