A Molecular Basketwork: Self-Assembly of Coordination Polymers from Zn(II) and Biphenyl-3,4′-dicarboxylate Regulated by Different Flexible Bridging and Chelating N-Donor Ancillary Ligands
Jia, Weiwei; Luo, Junhua; Zhu, Miaoli; Crystal Growth & Design 11 (2011) 2386–; doi:10.1021/cg200142f

data_4500706
_publ_section_title
;
 A Molecular Basketwork: Self-Assembly of Coordination Polymers from
 Zn(II) and Biphenyl-3,4&#x2032;-dicarboxylate Regulated by Different
 Flexible Bridging and Chelating N-Donor Ancillary Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2386
_journal_paper_doi               10.1021/cg200142f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C48 H44 N8 O8 Zn2, H2 O'
_chemical_formula_sum            'C48 H46 N8 O9 Zn2'
_chemical_formula_weight         1009.67
_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
_cell_angle_alpha                110.197(4)
_cell_angle_beta                 92.133(3)
_cell_angle_gamma                93.261(4)
_cell_formula_units_Z            2
_cell_length_a                   13.135(3)
_cell_length_b                   13.453(4)
_cell_length_c                   13.510(4)
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2115
_cell_measurement_theta_min      3.0024
_cell_volume                     2232.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0201
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13985
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.050
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7646
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.8320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                6778
_reflns_number_total             7646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200142f_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2232.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500706