Crystal structure of tetramethylammonium bis(acetato-κ1 O)-tetrakis(μ3-3-((hydroxyimino)methyl)-5-methoxy-2-oxidobenzoate-κ5 O,O′:O′,N:O′′)tetrazinc(II) — N,N′-dimethylformamide — water (1/2/2), C62H96Zn4N10O28
Niu, Xue L.; Yang, Hua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1039–1041; doi:10.1515/ncrs-2018-0160

data_8106392
_publ_section_title
;
 Crystal structure of tetramethylammonium bis(acetato-\k1
 O)-tetrakis(\m3-3-((hydroxyimino)methyl)-5-methoxy-2-oxidobenzoate-\k5
 O,O&#x2032;:O&#x2032;,N:O&#x2032;&#x2032;)tetrazinc(II) ---
 N,N&#x2032;-dimethylformamide --- water (1/2/2), C62H96Zn4N10O28
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1039
_journal_page_last               1041
_journal_paper_doi               10.1515/ncrs-2018-0160
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C62 H96 N10 O28 Zn4'
_chemical_formula_weight         1690.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.011(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1072(11)
_cell_length_b                   27.878(3)
_cell_length_c                   11.4494(9)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.8325
_cell_measurement_theta_min      2.3445
_cell_volume                     3779.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.994
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18855
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.6893
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+4.1522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4732
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0160_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        3779.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106392
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.689
_shelxl_version_number           2014/6
_shelx_res_checksum              79456