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_7213785
_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            'C50 H48 Mn2 N2 O11'
_chemical_formula_weight         962.80
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.356(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.075(2)
_cell_length_b                   7.0239(7)
_cell_length_c                   31.990(3)
_cell_measurement_reflns_used    1773
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.074
_cell_measurement_theta_min      2.646
_cell_volume                     4587.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25075
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                5368
_reflns_number_total             10060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41971a.txt
_cod_data_source_block           5_0m
_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)/c
_cod_database_code               7213785