Synthesis, structural versatility, luminescent and magnetic properties of a series of coordination polymers constructed from biphenyl-2,4,4′-tricarboxylate and different N-donor ligands
Gu, Jin-Zhong; Kirillov, Alexander M.; Wu, Jiang; Lv, Dong-Yu; Tang, Yu; Wu, Jin-Cai; CrystEngComm 15 (2013) 10287–; doi:10.1039/c3ce41457d

data_7211377
_publ_section_title
;
 Synthesis, structural versatility, luminescent and magnetic properties of
 a series of coordination polymers constructed from
 biphenyl-2,4,4&#x2032;-tricarboxylate and different N-donor ligands
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10287
_journal_paper_doi               10.1039/c3ce41457d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C41.6 H23.28 Mn3 N2.32 O12, 0.84(C10 H8 N2)'
_chemical_formula_sum            'C50 H30 Mn3 N4 O12'
_chemical_formula_weight         1043.60
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-07
_audit_creation_method
;
Olex2 1.2
(compiled Nov 5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                108.799(11)
_cell_angle_beta                 103.281(12)
_cell_angle_gamma                93.934(11)
_cell_formula_units_Z            1
_cell_length_a                   9.4312(14)
_cell_length_b                   9.7651(11)
_cell_length_c                   12.7597(17)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.4491
_cell_measurement_theta_min      3.1276
_cell_volume                     1069.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9845
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_details
;
1 omega -12.00 24.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -19.3492 -99.0000 90.0000 36

2 omega -47.00 46.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 22.7867 -57.0000 120.0000 93

3 omega -1.00 91.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 22.7867 57.0000 -90.0000 92

4 omega 39.00 101.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 22.7867 178.0000 150.0000 62

5 omega -1.00 93.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 22.7867 57.0000 0.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0682701000
_diffrn_orient_matrix_UB_12      0.0117076000
_diffrn_orient_matrix_UB_13      -0.0305517000
_diffrn_orient_matrix_UB_21      0.0353866000
_diffrn_orient_matrix_UB_22      0.0190730000
_diffrn_orient_matrix_UB_23      -0.0378687000
_diffrn_orient_matrix_UB_31      -0.0143170000
_diffrn_orient_matrix_UB_32      -0.0743718000
_diffrn_orient_matrix_UB_33      -0.0366709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4726
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.449
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+5.7978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                3685
_reflns_number_total             4714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41457d.txt
_cod_data_source_block           exp_423
_cod_original_cell_volume        1069.6(2)
_cod_database_code               7211377
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
H25B of C25B, H25A of C25A, H24B of C24B, H24A of C24A, H23B of C23B, H16A
of C16A, H16B of C16B, H17A of C17A, H17B of C17B, H18A of C18A, H18B of C18B,
H19A of C19A, H19B of C19B, H22A of C22A, H22B of C22B, H23A of C23A, H3 of
C3, H4 of C4, H6 of C6, H7 of C7, H10 of C10, H12 of C12, H13 of C13
2. Uiso/Uaniso restraints and constraints
Uanis(C23B) ~ Ueq, Uanis(C24A) ~ Ueq, Uanis(C24B) ~ Ueq, Uanis(C25A) ~ Ueq, Uanis(C25B) ~ Ueq, Uanis(N2A) ~ Ueq, Uanis(N2B) ~ Ueq, Uanis(C21A) ~ Ueq, Uanis(C21B) ~ Ueq, Uanis(C23A) ~ Ueq, Uanis(C22B) ~ Ueq, Uanis(C22A) ~ Ueq, Uanis(C18A) ~ Ueq, Uanis(C18B) ~ Ueq, Uanis(C19A) ~ Ueq, Uanis(C19B) ~ Ueq, Uanis(N1A) ~ Ueq, Uanis(N1B) ~ Ueq, Uanis(C16A) ~ Ueq, Uanis(C16B) ~ Ueq, Uanis(C17B) ~ Ueq, Uanis(C20A) ~ Ueq, Uanis(C20B) ~ Ueq, Uanis(C17A) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
Fixed Sof: N1A(0.58) N1B(0.42) N2A(0.58) N2B(0.42) C16A(0.58) H16A(0.58)
C16B(0.42) H16B(0.42) C17A(0.58) H17A(0.58) C17B(0.42) H17B(0.42) C18A(0.58)
H18A(0.58) C18B(0.42) H18B(0.42) C19A(0.58) H19A(0.58) C19B(0.42) H19B(0.42)
C20A(0.58) C20B(0.42) C21A(0.58) C21B(0.42) C22A(0.58) H22A(0.58) C22B(0.42)
H22B(0.42) C23A(0.58) H23A(0.58) C23B(0.42) H23B(0.42) C24A(0.58) H24A(0.58)
C24B(0.42) H24B(0.42) C25A(0.58) H25A(0.58) C25B(0.42) H25B(0.42)
4.a Aromatic/amide H refined with riding coordinates:
C6(H6), C10(H10), C13(H13), C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B),
C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B), C22A(H22A), C22B(H22B),
C23A(H23A), C23B(H23B), C24A(H24A), C24B(H24B), C25A(H25A), C25B(H25B)
;