<i>catena</i>-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide]] bis(tetrafluoridoborate) bis(triphenylphosphine oxide) monohydrate]
Seredyuk, Maksym; Znovjyak, Kateryna O.; Moroz, Yurii S.; Pavlenko, Vadim A.; Fritsky, Igor O.; Acta Crystallographica Section E 66 (2010) m527–; doi:10.1107/S1600536810012997

data_2225822
_publ_section_title
;
 <i>catena</i>-Poly[[[aquacopper(II)]bis[\m-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)
 selenide]] bis(tetrafluoridoborate) bis(triphenylphosphine oxide)
 monohydrate]
;
_journal_coeditor_code           DS2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_paper_doi               10.1107/S1600536810012997
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C10 H14 N4 Se)2 (H2 O)] (B F4)2 , 2C18 H15 O P , H2 O'
_chemical_formula_moiety
'C20 H30 Cu N8 O Se2 2+ , 2B F4 - , 2C18 H15 O P , H2 O'
_chemical_formula_sum            'C56 H64 B2 Cu F8 N8 O5 P2 Se2'
_chemical_formula_weight         1386.17
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquacopper(II)]bis[\m-bis(3,5-dimethyl-1<i>H</i>-
pyrazol-4-yl) selenide] bis(tetrafluoridoborate) bis(triphenylphosphine oxide)
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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4560(4)
_cell_length_b                   15.3590(4)
_cell_length_c                   18.4910(6)
_cell_measurement_reflns_used    34362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      3.12
_cell_volume                     6038.1(4)
_computing_cell_refinement       'KM-4-CCD (Kuma, 1999)'
_computing_data_collection       'KM-4-CCD (Kuma, 1999)'
_computing_data_reduction        'KM-4-CCD (Kuma, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0323P)^2^+9.8106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6210
_reflns_number_total             6876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        6038.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225822
_cod_database_fobs_code          2225822