Syntheses and characterizations of six Co(ii) and Mn(ii) coordination polymers based on amino-substituted 5-aminoisophthalate and flexible bis(imidazolyl) ligands
Li, Xiaoju; Sun, Xiaofei; Li, Xinxiong; Xu, Xiahong; New J. Chem. 39 (2015) 6844–; doi:10.1039/C5NJ00706B

data_7054934
_publ_section_title
;
 Syntheses and characterizations of six Co(ii) and Mn(ii) coordination
 polymers based on amino-substituted 5-aminoisophthalate and flexible
 bis(imidazolyl) ligands
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              6844
_journal_paper_doi               10.1039/C5NJ00706B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C44 H38 Mn2 N10 O8'
_chemical_formula_weight         944.72
_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
_audit_update_record
;
2014-12-02 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                79.510(4)
_cell_angle_beta                 82.465(6)
_cell_angle_gamma                84.529(5)
_cell_formula_units_Z            2
_cell_length_a                   11.695(3)
_cell_length_b                   12.743(3)
_cell_length_c                   13.731(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1989.4(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'rigaku MM007 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15767
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                6859
_reflns_number_total             8567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00706b2.cif
_cod_data_source_block           441
_cod_depositor_comments
'Adding full bibliography for 7054932--7054937.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054934