Crystal structure of diaqua-dichlorido-bis(μ3-6,6′-(hydrazine-1,2-diylidenebis(methanylylidene))bis(2-methoxyphenolato)κ6 O,N:N′,O′,O′:O′′)trizinc(II) - ethanol (1/2), C36H44Cl2N4O12Zn3
Tan, Yuye; Huang, Junjie; Lu, Hui; Sun, Jianhua; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 431–432; doi:10.1515/ncrs-2018-0440

data_8105670
_publ_section_title
;
 Crystal structure of
 diaqua-dichlorido-bis(\m3-6,6&#x2032;-(hydrazine-1,2-diylidenebis(methanylylidene))bis(2-methoxyphenolato)\k6
 O,N:N&#x2032;,O&#x2032;,O&#x2032;:O&#x2032;&#x2032;)trizinc(II) - ethanol
 (1/2), C36H44Cl2N4O12Zn3
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_page_last               432
_journal_paper_doi               10.1515/ncrs-2018-0440
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C32 H32 Cl2 N4 O10 Zn3, 2(C2 H6 O)'
_chemical_formula_sum            'C36 H44 Cl2 N4 O12 Zn3'
_chemical_formula_weight         991.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3378(8)
_cell_length_b                   21.188(2)
_cell_length_c                   22.802(2)
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.414
_cell_measurement_theta_min      2.624
_cell_volume                     4028.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0384P)^2^+6.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2941
_reflns_number_total             3979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0440_suppl.cif
_cod_data_source_block           Pbca
_cod_original_cell_volume        4028.3(7)
_cod_database_code               8105670
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.798
_shelxl_version_number           2014-3