Making an order: the concerted alignment of [<i>M</i>OF~5~]^2{-^} (<i>M</i> = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris(3,4,5-trimethyl-1<i>H</i>-pyrazole)copper(II)
Sharko, Anastasiya V.; Erhart, Oliver; Krautscheid, Harald; Domasevitch, Kostiantyn V.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009853

data_2021183
_publ_section_title
;
 Making an order: the concerted alignment of [<i>M</i>OF~5~]^2{-^}
 (<i>M</i> = Nb and Ta) dipolar anions in one-dimensional coordination
 chains sustained by tris(3,4,5-trimethyl-1<i>H</i>-pyrazole)copper(II)
;
_journal_coeditor_code           QF3015
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009853
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu Ta F5 O (C6 H10 N2)3]'
_chemical_formula_moiety         'C18 H30 Cu F5 N6 O Ta'
_chemical_formula_sum            'C18 H30 Cu F5 N6 O Ta'
_chemical_formula_weight         685.97
_chemical_name_systematic
<i>catena</i>-Poly[[tris(3,4,5-trimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]-\m-oxido-[tetrafluoridotantalum(V)]-\m-fluorido]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3367(3)
_cell_length_b                   13.1541(6)
_cell_length_c                   20.0036(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.874
_cell_measurement_theta_min      2.561
_cell_volume                     2452.85(15)
_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe image plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.561
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_T_max  0.5473
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                4236
_reflns_number_total             5760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3015sup1.cif
_cod_data_source_block           II
_cod_database_code               2021183
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.615
_shelx_hkl_checksum              29743
_shelx_res_checksum              18890
_cod_database_fobs_code 2021183