Novel manganese(II) and cobalt(II) 2D polymers containing alternating chains with mixed azide and carboxylate bridges: crystal structure and magnetic properties
wang, yan-qin; Tan, Qinghua; Guo, Xiao Yu; Liu, Hou-Ting; Liu, Zhiliang; Gao, En-Qing; RSC Adv.  (2016) –; doi:10.1039/C6RA09143A

data_7226045
_publ_section_title
;
 Novel manganese(II) and cobalt(II) 2D polymers containing alternating
 chains with mixed azide and carboxylate bridges: crystal structure and
 magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09143A
_journal_year                    2016
_chemical_formula_sum            'C26 H28 Mn3 N20 O8'
_chemical_formula_weight         913.50
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.438(3)
_cell_length_b                   16.436(3)
_cell_length_c                   10.711(2)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.2690
_cell_measurement_theta_min      4.2870
_cell_volume                     1821.7(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.2127
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5948
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    9.008
_exptl_absorpt_correction_T_max  0.4374
_exptl_absorpt_correction_T_min  0.4111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.1134
_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^)+(0.1459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.3664
_reflns_number_gt                1301
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra09143a1.cif
_cod_data_source_block           exp_6259
_cod_original_cell_volume        1821.6(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7226045