Crystal structures of two copper(I)‒6,6'-dimethyl-2,2'-bipyridyl (dmbpy) compounds, [Cu(dmbpy)~2~]~2~[<i>M</i>F~6~]·<i>x</i>H~2~O (<i>M</i> = Zr, Hf; <i>x</i> = 1.134, 0.671)
Wang, Yiran; Nisbet, Matthew L.; Poeppelmeier, Kenneth R.; Acta Crystallographica Section E 77 (2021) 819–823; doi:10.1107/S2056989021007295

data_2243877
_publ_section_title
;
 Crystal structures of two copper(I)--6,6'-dimethyl-2,2'-bipyridyl (dmbpy)
 compounds, [Cu(dmbpy)~2~]~2~[<i>M</i>F~6~]&#x00B7;<i>x</i>H~2~O (<i>M</i>
 = Zr, Hf; <i>x</i> = 1.134, 0.671)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              819
_journal_page_last               823
_journal_paper_doi               10.1107/S2056989021007295
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu (C12 H12 N2)2]2 [Hf F6], 0.671H2 O'
_chemical_formula_moiety         '2(C24 H24 Cu N4 +), F6 Hf 2-, 0.671(H2 O1)'
_chemical_formula_sum            'C48 H49.34 Cu2 F6 Hf N8 O0.67'
_chemical_formula_weight         1168.58
_chemical_name_systematic
;
Bis[bis(6,6'-dimethyl-2,2'-bipyridine)copper(I)] hexafluoridohafnate(IV)
0.671-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_length_b                   10.7967(2)
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_cell_measurement_temperature    100.00(10)
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_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
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;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2020)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL  (Sheldrick, 2015b)
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<i>SHELXT2014/5</i> (Sheldrick, 2015a)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0247
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_diffrn_reflns_limit_l_min       -19
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_diffrn_source                   'Rotating Anode'
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_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                7235
_reflns_number_total             8003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7977sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1112.07(3)
_cod_database_code               2243877
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.776
_shelx_hkl_checksum              18799
_shelx_res_checksum              93950
_cod_database_fobs_code 2243877