<i>catena</i>-Poly[[[bis(acetonitrile)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-perchlorato-κ^2^<i>O</i>:<i>O</i>'] perchlorate]
Şerb, Mihaela-Diana; Calmuschi-Cula, Beatrice; Dumitru, Florina; Englert, Ulli; Guran, Cornelia; Acta Crystallographica Section E 63 (2007) m1484–m1486; doi:10.1107/S1600536807019733

data_2213255
_publ_section_title
;<i>catena</i>-Poly[[[bis(acetonitrile)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-perchlorato-\k^2^<i>O</i>:<i>O</i>']
 perchlorate]
;
_journal_coeditor_code           CS2035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1484
_journal_page_last               m1486
_journal_paper_doi               10.1107/S1600536807019733
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (Cl O4) (C12 H8 N2) (C2 H3 N)2] Cl O4'
_chemical_formula_moiety         'C16 H14 Cl Cu N4 O4, Cl O4'
_chemical_formula_sum            'C16 H14 Cl2 Cu N4 O8'
_chemical_formula_weight         524.75
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(acetonitrile)(1,10-phenanthroline-
\k^2^N,N')copper(II)]-\m-perchlorato-\k^2^O:<i>O</i>'] perchlorate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.018(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.578(3)
_cell_length_b                   6.943(2)
_cell_length_c                   12.542(4)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.62
_cell_volume                     1008.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6720
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.6704
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         .761
_refine_diff_density_min         -.619
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4195
_reflns_number_total             4255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2035.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      'P 21'
_cod_database_code               2213255
_cod_database_fobs_code          2213255