Four cluster-containing highly connected coordination networks: syntheses, structures, and properties
Du, Peng; Yang, Yan; Kang, Da-Wei; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 16 (2014) 6372–; doi:10.1039/c4ce00098f

data_7216816
_publ_section_title
;
 Four cluster-containing highly connected coordination networks:
 syntheses, structures, and properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6372
_journal_paper_doi               10.1039/c4ce00098f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C71 H50 N9 O15 Zn4'
_chemical_formula_sum            'C71 H50 N9 O15 Zn4'
_chemical_formula_weight         1530.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.765(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.713(3)
_cell_length_b                   10.1860(6)
_cell_length_c                   26.764(3)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3017
_cell_measurement_theta_min      2.6910
_cell_volume                     6612.7(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         11612
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                6344
_reflns_number_total             11612
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00098f2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6612.7(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216816