Positional isomeric effect on the structural variation of Cd(ii) coordination polymers based on flexible linear/V-shaped bipyridyl benzene ligands
Liu, Lei-Lei; Yu, Cai-Xia; Li, Ya-Ru; Han, Jing-Jing; Ma, Feng-Ji; Ma, Lu-Fang; CrystEngComm 17 (2015) 653–; doi:10.1039/C4CE01856G

data_7218709
_publ_section_title
;
 Positional isomeric effect on the structural variation of Cd(ii)
 coordination polymers based on flexible linear/V-shaped bipyridyl benzene
 ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              653
_journal_paper_doi               10.1039/C4CE01856G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C41 H32 Cd N5 O7'
_chemical_formula_sum            'C41 H32 Cd N5 O7'
_chemical_formula_weight         819.12
_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                101.25(3)
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                96.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.820(2)
_cell_length_b                   11.519(2)
_cell_length_c                   16.954(3)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.48
_cell_volume                     1843.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5330
_reflns_number_total             6473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01856g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7218705--7218709.cif.'
_cod_original_cell_volume        1843.6(6)
_cod_database_code               7218709