Reaction-determined assemblies of 0D to 3D complexes: structural diversities and luminescence properties
Li, Quan-Quan; Zhang, Wen-Qian; Ren, Chun-Yan; Fan, Yan-Ping; Li, Jian-Li; Liu, Ping; Wang, Yao-Yu; CrystEngComm 18 (2016) 3358–; doi:10.1039/C6CE00273K

data_7224558
_publ_section_title
;
 Reaction-determined assemblies of 0D to 3D complexes: structural
 diversities and luminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3358
_journal_paper_doi               10.1039/C6CE00273K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H22 N6 O12 Zn'
_chemical_formula_weight         844.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-02 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.027(8)
_cell_angle_beta                 92.924(6)
_cell_angle_gamma                107.066(9)
_cell_formula_units_Z            2
_cell_length_a                   11.5833(5)
_cell_length_b                   11.7884(5)
_cell_length_c                   13.8783(6)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.67
_cell_volume                     1794.92(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9027
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     9695
_refine_ls_restrained_S_all      0.660
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0009P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.3151
_reflns_number_gt                4022
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00273k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224556--7224565.cif.
;
_cod_original_cell_volume        1794.92(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7224558