Synthesis, characterization, and magnetic studies of a series of metal‒mellitate coordination polymers
Li, Meng-Yuan; Sevov, Slavi C.; CrystEngComm 15 (2013) 1225–; doi:10.1039/c2ce26866c

data_7210661
_publ_section_title
;
 Synthesis, characterization, and magnetic studies of a series of
 metal--mellitate coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1225
_journal_paper_doi               10.1039/c2ce26866c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Mn4(Hmel)(H3mel)(bpy)4(H2O)8]'
_chemical_formula_sum            'C64 H52.17 Mn4 N8 O32.08'
_chemical_formula_weight         1666.43
_chemical_name_common            Mn-bpy-mellitate
_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                 96.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7969(8)
_cell_length_b                   20.9803(11)
_cell_length_c                   20.0682(10)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      71.41
_cell_measurement_theta_min      3.06
_cell_volume                     6608.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78400
_diffrn_reflns_theta_full        71.41
_diffrn_reflns_theta_max         71.41
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    6.980
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3395
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0298P)^2^+6.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                10717
_reflns_number_total             12306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26866c.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7210661