Synthesis and crystal structure of [Zn~6~Br~4~(C~9~H~18~NO)~4~(OH)~4~]·2C~3~H~6~O~2~
Scheel, Rebecca; Brieger, Lukas; Louven, Kathrin; Strohmann, Carsten; Acta Crystallographica Section E 76 (2020) 998–1002; doi:10.1107/S2056989020007100

data_2243523
_publ_section_title
;
 Synthesis and crystal structure of
 [Zn~6~Br~4~(C~9~H~18~NO)~4~(OH)~4~]&#x00B7;2C~3~H~6~O~2~
;
_journal_coeditor_code           HB7910
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              998
_journal_page_last               1002
_journal_paper_doi               10.1107/S2056989020007100
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn6 Br4 (C9 H18 N O)4 (O H)4], 2C3 H6 O2'
_chemical_formula_moiety         'C36 H76 Br4 N4 O8 Zn6, 2(C3 H6 O)'
_chemical_formula_sum            'C42 H88 Br4 N4 O10 Zn6'
_chemical_formula_weight         1521.02
_chemical_name_systematic
'Tetrabromidotetra-\m-hydroxido-hexakis[\m-2-methyl-3-(pyrrolidin-1-yl)propan-2-olato]hexazinc(II) acetone disolvate'
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1464(7)
_cell_length_b                   21.0777(12)
_cell_length_c                   12.5842(7)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      32.68
_cell_measurement_theta_min      2.63
_cell_volume                     2913.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.684
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         10668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0215P)^2^+1.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                9283
_reflns_number_total             10668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7910sup1.cif
_cod_data_source_block           I
_cod_database_code               2243523
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.550
_shelx_hkl_checksum              96100
_shelx_res_checksum              52022
_cod_database_fobs_code 2243523