Coordination Polymers Containing Manganese(II)-Azido Layers Connected by Dipyridyl-tetrazine and 4,4'-Azobis(pyridine) Linkers
Paramita Kar; Michael G. B. Drew; Carlos J. Gómez-García; Ashutosh Ghosh; Inorganic Chemistry 52 (2013) 1640–1649; doi:10.1021/ic302548z

data_4333765
_publ_section_title
;
 Coordination Polymers Containing Manganese(II)-Azido Layers Connected by
 Dipyridyl-tetrazine and 4,4'-Azobis(pyridine) Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1640
_journal_page_last               1649
_journal_paper_doi               10.1021/ic302548z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H8 Mn N12'
_chemical_formula_weight         375.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.127(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.426(5)
_cell_length_b                   21.307(14)
_cell_length_c                   9.324(6)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      0.96
_cell_volume                     1475.3(17)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10095
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.1058P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2353
_reflns_number_total             2909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302548z_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1475.2(17)
_cod_database_code               4333765