Synthesis, crystal structures and properties of transition metal coordination polymers based on a rigid triazole dicarboxylic acid
Yu, Meihui; Hu, Ming; Wu, Zhenting; RSC Advances 3 (2013) 25175–; doi:10.1039/c3ra43425g

data_7239200
_publ_section_title
;
 Synthesis, crystal structures and properties of transition metal
 coordination polymers based on a rigid triazole dicarboxylic acid
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              25175
_journal_paper_doi               10.1039/c3ra43425g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C72 H46 Mn3 N13 O13'
_chemical_formula_weight         1466.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                83.245(2)
_cell_angle_beta                 83.276(2)
_cell_angle_gamma                78.905(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2892(10)
_cell_length_b                   14.1229(9)
_cell_length_c                   21.3956(15)
_cell_measurement_temperature    296(2)
_cell_volume                     3894.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.544
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                6918
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43425g.txt
_cod_data_source_block           aaa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239200