Two new ferrimagnetic MnII-carboxylate coordination polymers constructed from 5-tert-butyl isophthalic acid with (5/2, 15/2) and (5/2, 10/2) spin topologies
Tian, Chong-Bin; He, Zhang-Zhen; Li, Zhi-Hua; Lin, Ping; Du, Shao-Wu; CrystEngComm 13 (2011) 3080–; doi:10.1039/c0ce00864h

data_7205834
_publ_section_title
;
 Two new ferrimagnetic MnII-carboxylate coordination polymers
 constructed from 5-tert-butyl isophthalic acid with (5/2, 15/2) and
 (5/2, 10/2) spin topologies
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              3080
_journal_paper_doi               10.1039/c0ce00864h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H60 Cl0 Mn4 N0 O20'
_chemical_formula_weight         1200.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6608(6)
_cell_length_b                   39.3981(19)
_cell_length_c                   24.4617(12)
_cell_measurement_reflns_used    13236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1022
_cell_volume                     11020.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40296
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.4500
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12506
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_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+46.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                11292
_reflns_number_total             12506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00864h.txt
_cod_data_source_block           MN1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        11020.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205834