A series of transition coordination polymers assembled by asymmetric dicarboxylic acid and flexible bridging ligand: Structural diversities, topologies and properties
Wang, Yan; Liu, Zhiqing; Zhou, Juhong; Wang, Tao; Wang, Suna; Liu, Guangxiang; Wang, Xiaoxiao; Gao, Ya; Xu, Jing; Inorganica Chimica Acta 400 (2013) 169–178; doi:

data_1516940
_publ_section_title
;
 A series of transition coordination polymers assembled by asymmetric
 dicarboxylic acid and flexible bridging ligand: Structural diversities,
 topologies and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              169
_journal_page_last               178
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C21 H24 N6 Ni O7'
_chemical_formula_sum            'C21 H24 N6 Ni O7'
_chemical_formula_weight         531.17
_chemical_name_systematic
; 
 {[Ni(HPA)(ptmb)(H2O)2]-H2O} 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 122.30(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.47(4)
_cell_length_b                   13.33(4)
_cell_length_c                   19.23(5)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.844
_cell_measurement_theta_min      2.529
_cell_volume                     2485(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_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  0.4344
_diffrn_reflns_av_sigmaI/netI    0.4038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9364
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.3251
_refine_ls_R_factor_gt           0.1427
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                1056
_reflns_number_total             4361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-169-178-4.cif
_cod_data_source_block           4
_cod_original_cell_volume        2485(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1516940