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_1516939
_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_sum            'C15 H18 Co N3 O7'
_chemical_formula_weight         411.25
_chemical_name_systematic
; 
 {[Co(hpht)(ptmb)0.5(H2O)2]-H2O} 
;
_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
_cell_angle_alpha                91.3920(10)
_cell_angle_beta                 104.4280(10)
_cell_angle_gamma                114.077(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3540(8)
_cell_length_b                   9.9055(9)
_cell_length_c                   11.9259(12)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.68
_cell_volume                     863.70(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0534P)^2^+0.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2454
_reflns_number_total             2979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-169-178-3.cif
_cod_data_source_block           3
_cod_database_code               1516939