Structural diversities and magnetic properties of azide-containing coordination polymers based on flexible tetra-pyridinate ligands
Yu, Fan; Xiang, Mi; Li, Ai-hua; Zhang, Yu-min; Li, Bao; CrystEngComm 17 (2015) 1556–; doi:10.1039/C4CE02252A

data_7219206
_publ_section_title
;
 Structural diversities and magnetic properties of azide-containing
 coordination polymers based on flexible tetra-pyridinate ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1556
_journal_paper_doi               10.1039/C4CE02252A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C51 H58 Mn N14 O12'
_chemical_formula_weight         1114.97
_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
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.964(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2734(18)
_cell_length_b                   18.977(3)
_cell_length_c                   19.136(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5480.7(13)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10710
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10710
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                5486
_reflns_number_total             10710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02252a2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7219204--7219207.cif.'
_cod_original_cell_volume        5480.7(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219206