Surfactant-assisted assembly of nanoscale zinc coordination compounds to enhance tandem conversion reactions in water.
Huang, Chao; Zhu, Kaifang; Zhang, Yingying; Lu, Guizhen; Shao, Zhichao; Gao, Kuan; Mi, Liwei; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16008–16016; doi:10.1039/c9dt03145f

data_7701261
_publ_section_title
;
 Surfactant-assisted assembly of nanoscale zinc coordination compounds to
 enhance tandem conversion reactions in water.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16008
_journal_page_last               16016
_journal_paper_doi               10.1039/c9dt03145f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C10 H8 N20 O3 Zn3, O'
_chemical_formula_sum            'C10 H10 N20 O4 Zn3'
_chemical_formula_weight         670.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-08-26 deposited with the CCDC.    2019-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.348(4)
_cell_length_b                   12.590(3)
_cell_length_c                   19.354(4)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8724
_cell_measurement_theta_min      2.0072
_cell_volume                     4405(2)
_computing_data_collection       'Rigaku Saturn 724 CCD'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL(Sheldrick, 2018)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.971
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0341P)^2^+8.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3590
_reflns_number_total             4106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03145f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701260--7701261.cif.
;
_cod_original_cell_volume        4404.6(19)
_cod_database_code               7701261
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.619
_shelx_estimated_absorpt_t_min   0.557
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups
2. Restrained distances
 O1-H1A
 0.85 with sigma of 0.02
 O2-H2A
 0.85 with sigma of 0.02
 O2-H2B
 0.85 with sigma of 0.02
 O3-H3A
 0.85 with sigma of 0.02
 O3-H3B
 0.85 with sigma of 0.02
 H3A-H3B
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O0AA)
4. Others
 Sof(O4)=1-FVAR(1)
 Sof(O0AA)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6)
;
_shelx_res_checksum              68221
_olex2_submission_special_instructions 'No special instructions were received'