Anion–cation interactions in a series of salts with substituted Hphen, Hbpy and H2bpy cations and [W(CN)8]4− anion: polymer with “super-short” N–H⋯N hydrogen bridges containing exclusively anions and H+
Jurowska, Anna; Hodorowicz, Maciej; Kruczała, Krzysztof; Szklarzewicz, Janusz; Dalton Transactions  (2021) –; doi:10.1039/D1DT03224K

data_7708955
_publ_section_title
;
 Anion--cation interactions in a series of salts with substituted Hphen,
 Hbpy and H2bpy cations and [W(CN)8]4&#x2212; anion: polymer with
 &#x201C;super-short&#x201D; N--H&#x22EF;N hydrogen bridges containing
 exclusively anions and H+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03224K
_journal_year                    2021
_chemical_formula_sum            'C44 H44 N14 O2 W'
_chemical_formula_weight         984.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.32210(10)
_cell_length_b                   10.98930(10)
_cell_length_c                   22.60420(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4302.87(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.064
_diffrn_reflns_theta_min         3.210
_exptl_absorpt_coefficient_mu    5.421
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.832
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+6.1641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8960
_reflns_number_total             9045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03224k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708955
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.613
_shelx_res_checksum              75919
_shelx_hkl_checksum              79531
_shelx_fab_checksum              66700