Construction of Entangled Coordination Polymers Based on M2+Ions, 4,4′-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoate and Different N-Donor Ligands
Hu, Fei-Long; Wu, Wei; Liang, Peng; Gu, Yun-Qiong; Zhu, Li-Gang; Wei, Han; Lang, Jian-Ping; Crystal Growth & Design 13 (2013) 5050–; doi:10.1021/cg401212s

data_4508503
_publ_section_title
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 Construction of Entangled Coordination Polymers Based on M2+Ions,
 4,4&#x2032;-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoate and
 Different N-Donor Ligands
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_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5050
_journal_paper_doi               10.1021/cg401212s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C64 H48 N4 O13 Zn2'
_chemical_formula_weight         1211.80
_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                 116.132(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9742(12)
_cell_length_b                   15.7792(14)
_cell_length_c                   14.0779(11)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.58
_cell_volume                     2786.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23286
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     1316
_refine_ls_restrained_S_all      1.615
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                2734
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401212s_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4508503