<i>catena</i>-Poly[[tetrakis(μ-2,4-dichlorophenoxyacetato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>']
Huang, Ping-Yun; Wang, Jing-Guo; Acta Crystallographica Section E 63 (2007) m645–m646; doi:10.1107/S1600536807003832

data_2212409
_publ_section_title
<i>catena</i>-Poly[[tetrakis(\m-2,4-dichlorophenoxyacetato-\k^2^<i>O</i>:<i>O</i>')dicopper(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           WW2070
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m645
_journal_page_last               m646
_journal_paper_doi               10.1107/S1600536807003832
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C8 H5 Cl2 O3)4 (C4 H4 N2)]'
_chemical_formula_moiety         'C36 H24 Cl8 Cu2 N2 O12'
_chemical_formula_sum            'C36 H24 Cl8 Cu2 N2 O12'
_chemical_formula_weight         1087.26
_chemical_name_systematic
;
catena-Poly[[tetrakis(\m-2,4-dichlorophenoxyacetato-\k^2^O:O')dicopper(II)]-
\m-pyrazine-\k^2^N:N']
;
_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           SHELXL-97
_cell_angle_alpha                63.467(2)
_cell_angle_beta                 78.764(2)
_cell_angle_gamma                72.876(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8662(3)
_cell_length_b                   10.9610(4)
_cell_length_c                   11.0262(3)
_cell_measurement_reflns_used    137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      7.5
_cell_volume                     1016.73(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX-II 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8012
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2807
_reflns_number_total             3444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2212409
_cod_database_fobs_code          2212409