Coexistence of a pair of enantiomorphic forms of chiral quartz nets with an interpenetrating mode in a centrosymmetric coordination polymer
Wang, Yu-Ling; Chen, Lin; Liu, Qing-Yan; Du, Zi-Yi; Yao, Yang; CrystEngComm 17 (2015) 7628–; doi:10.1039/C5CE01400J

data_7222054
_publ_section_title
;
 Coexistence of a pair of enantiomorphic forms of chiral quartz nets with
 an interpenetrating mode in a centrosymmetric coordination polymer
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7628
_journal_paper_doi               10.1039/C5CE01400J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C84 H54 N12 O12 Zn3'
_chemical_formula_weight         1619.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j3jgm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.070(2)
_cell_length_b                   21.1700(12)
_cell_length_c                   17.8547(11)
_cell_measurement_temperature    296(2)
_cell_volume                     13630.8(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54258
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
These peaks belong to the DMF solvet molecules
which are highly disordered. 
;
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         15704
_refine_ls_number_restraints     1291
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                6724
_reflns_number_total             15704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01400j2.cif
_cod_data_source_block           Zn
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222053--7222054.cif.
;
_cod_original_cell_volume        13630.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7222054