Chlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate‒aquachlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate (1/1)
Li, Hong; Xie, Long Miao; Zhang, Shi Guo; Acta Crystallographica Section E 65 (2009) m933–; doi:10.1107/S1600536809027123

data_2222799
_publ_section_title
;
 Chlorido[2,2'-(oxydimethylene)dipyridine]copper(II)
 perchlorate--aquachlorido[2,2'-(oxydimethylene)dipyridine]copper(II)
 perchlorate (1/1)
;
_journal_coeditor_code           LH2860
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m933
_journal_paper_doi               10.1107/S1600536809027123
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu Cl (C12 H12 N2 O)] [Cu Cl (C12 H12 N2 O) (H2 O)] (Cl O4)2'
_chemical_formula_moiety
'C12 H12 Cl1 Cu1 N2 O1 + , C12 H14 Cl1 Cu1 N2 O2 + , 2Cl O4 -'
_chemical_formula_sum            'C24 H26 Cl4 Cu2 N4 O11'
_chemical_formula_weight         815.37
_chemical_name_systematic
;
Chlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate--
aquachlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate (1/1)
;
_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           SHELXL97
_cell_angle_alpha                97.174(3)
_cell_angle_beta                 112.031(3)
_cell_angle_gamma                106.851(3)
_cell_formula_units_Z            2
_cell_length_a                   10.997(2)
_cell_length_b                   12.882(3)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.7965
_cell_measurement_theta_min      2.202
_cell_volume                     1565.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                4063
_reflns_number_total             6009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2860.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1565.7(5)
_cod_database_code               2222799
_cod_database_fobs_code          2222799