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_7205835
_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            'C54 H66 Mn3 N0 O18'
_chemical_formula_weight         1167.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.715(12)
_cell_angle_beta                 77.376(13)
_cell_angle_gamma                72.201(9)
_cell_formula_units_Z            1
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_cell_length_b                   9.821(4)
_cell_length_c                   16.303(7)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.0782
_cell_volume                     1386.5(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 0.956
_diffrn_measured_fraction_theta_max 0.933
_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_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.543
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                4495
_reflns_number_total             5945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00864h.txt
_cod_data_source_block           Mn2
_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_sg_symbol_H-M      P-1
_cod_database_code               7205835