<i>catena</i>-Poly[[copper(II)-bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide]] bis(perchlorate)]
Seredyuk, Maksym; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.; Acta Crystallographica Section E 65 (2009) m1396–; doi:10.1107/S1600536809042056

data_2223703
_publ_section_title
;<i>catena</i>-Poly[[copper(II)-bis[\m-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)
 selenide]] bis(perchlorate)]
;
_journal_coeditor_code           CV2624
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_paper_doi               10.1107/S1600536809042056
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H14 N4 Se)2] (Cl O4)2'
_chemical_formula_moiety         'C20 H28 Cu N8 Se2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C20 H28 Cl2 Cu N8 O8 Se2'
_chemical_formula_weight         800.86
_chemical_name_systematic
;
<i>catena</i>-Poly[[copper(II)-bis[\m-bis(3,5-dimethyl-1<i>H</i>-
pyrazol-4-yl) selenide]] 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                 130.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.398(6)
_cell_length_b                   7.5865(15)
_cell_length_c                   18.517(4)
_cell_measurement_reflns_used    3400
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.85
_cell_volume                     3024.9(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega-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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0574P)^2^+8.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2799
_reflns_number_total             3415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2624.cif
_cod_data_source_block           I
_cod_original_cell_volume        3025.1(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223703
_cod_database_fobs_code          2223703