<i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide-κ^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate]
Seredyuk, Maksym; Moroz, Yurii S.; Znovjyak, Kateryna O.; Pavlenko, Vadim A.; Fritsky, Igor O.; Acta Crystallographica Section E 66 (2010) m363–; doi:10.1107/S1600536810007403

data_2225571
_publ_section_title
;
 <i>catena</i>-Poly[[[aquacopper(II)]-bis[\m-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)
 selenide-\k^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate]
;
_journal_coeditor_code           HY2286
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m363
_journal_paper_doi               10.1107/S1600536810007403
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H14 N4 Se)2 (H2 O)] Cl2, H2 O'
_chemical_formula_moiety         'C20 H30 Cu N8 O Se2 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C20 H32 Cl2 Cu N8 O2 Se2'
_chemical_formula_weight         708.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquacopper(II)]-bis[\m-bis(3,5-dimethyl-1<i>H</i>-
pyrazol-4-yl) selenide-\k^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate]
;
_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                 92.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3320(10)
_cell_length_b                   13.229(2)
_cell_length_c                   18.7860(10)
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      3.16
_cell_volume                     2813.7(5)
_computing_cell_refinement       'KM-4 CCD Software (Kuma Diffraction, 1998)'
_computing_data_collection       'KM-4 CCD Software (Kuma Diffraction, 1998)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       '\w 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0419P)^2^+1.7165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2217
_reflns_number_total             2377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2286.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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225571
_cod_database_fobs_code          2225571