Structures and properties of four coordination polymers constructed from 1,3-bis-(4-pyridyl)-propane and aromatic dicarboxylic acids
Xu, Bo; Liang, Qing-Shan; Liu, Lian-Tao; Liu, Qi-Sheng; Li, Cun-Cheng; RSC Advances 4 (2014) 13919–; doi:10.1039/c4ra00163j

data_7235453
_publ_section_title
;
 Structures and properties of four coordination polymers constructed from
 1,3-bis-(4-pyridyl)-propane and aromatic dicarboxylic acids
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              13919
_journal_paper_doi               10.1039/c4ra00163j
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C42 H34 N6 O12 Zn2'
_chemical_formula_weight         945.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                67.778(9)
_cell_angle_beta                 85.961(5)
_cell_angle_gamma                85.587(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5955(3)
_cell_length_b                   14.7243(14)
_cell_length_c                   14.8584(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1935.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17261
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_correction_T_min  0.6937
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.178
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0917
_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^)+(0.1652P)^2^+5.3065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2519
_reflns_number_gt                6012
_reflns_number_total             7657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00163j2.cif
_cod_data_source_block           f:\shiyan\x-rayc~1\lt1\x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235453