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_2243876
_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_coeditor_code           HB7977
_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 [Zr F6], 1.134H2 O'
_chemical_formula_moiety         '2(C24 H24 Cu N4 +), F6 Zr 2-, 1.134(H2 O)'
_chemical_formula_sum            'C48 H50.27 Cu2 F6 N8 O1.13 Zr'
_chemical_formula_weight         1089.61
_chemical_name_systematic
;
Bis[bis(6,6'-dimethyl-2,2'-bipyridine)copper(I)] hexafluoridozirconate(IV)
1.134-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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_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_angle_gamma                98.863(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6219(3)
_cell_length_b                   10.8064(3)
_cell_length_c                   12.9992(4)
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    100.4(8)
_cell_measurement_theta_max      30.5470
_cell_measurement_theta_min      2.2060
_cell_volume                     1116.33(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
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;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.4(8)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4588
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7977sup1.cif
_cod_data_source_block           I
_cod_database_code               2243876
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              40675
_shelx_res_checksum              1173
_cod_database_fobs_code 2243876