Four binuclear coordination polymers with a 63net and self-assembly of 2D 63topology into different supramolecular networks using unit‒unit H-bonds
Xu, Guohai; Xie, Min; Li, Xiaokang; Shi, Wenjie; Yu, Hui; Hu, Yinhui; Xun, Xiaochen; Xie, Yongrong; CrystEngComm 17 (2015) 3677–; doi:10.1039/C5CE00264H

data_7220035
_publ_section_title
;
 Four binuclear coordination polymers with a 63net and self-assembly of 2D
 63topology into different supramolecular networks using unit--unit
 H-bonds
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3677
_journal_paper_doi               10.1039/C5CE00264H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C23 H23 N O9 Zn2'
_chemical_formula_sum            'C23 H23 N O9 Zn2'
_chemical_formula_weight         588.16
_chemical_melting_point          ?
_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
;
2015-02-04 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.6080(10)
_cell_angle_beta                 111.5970(10)
_cell_angle_gamma                107.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7060(5)
_cell_length_b                   11.2340(5)
_cell_length_c                   11.4670(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.0
_cell_volume                     1195.02(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0383P)^2^+0.4667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3942
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00264h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7220033--7220036.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7220035