A series of coordination polymers based on a new 2′,5′-dimethyl-1,1′:4′,1′′-terphenyl-3,3′′-dicarboxylic acid ligand: structures, luminescence, and magnetic properties
Wu, Zhe; Sun, Wujuan; Chai, Ying; Zhao, Wenjie; Wu, He; Shi, Ting; Yang, Xuwu; CrystEngComm 16 (2014) 406–; doi:10.1039/c3ce41971a

data_7213781
_publ_section_title
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 A series of coordination polymers based on a new
 2&#x2032;,5&#x2032;-dimethyl-1,1&#x2032;:4&#x2032;,1&#x2032;&#x2032;-terphenyl-3,3&#x2032;&#x2032;-dicarboxylic
 acid ligand: structures, luminescence, and magnetic properties
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_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              406
_journal_paper_doi               10.1039/c3ce41971a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C46 H38 Mn N8 O5'
_chemical_formula_weight         837.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.092(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.595(2)
_cell_length_b                   13.960(3)
_cell_length_c                   12.667(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.200
_cell_measurement_theta_min      2.623
_cell_volume                     2004.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10983
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             870.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                3648
_reflns_number_total             8090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41971a.txt
_cod_data_source_block           wz-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7213781