Seven novel coordination polymers constructed by rigid 4-(4-carboxyphenyl)-terpyridine ligands: synthesis, structural diversity, luminescence and magnetic properties.
Yang, Peng; Wang, Meng-Si; Shen, Jin-Jin; Li, Ming-Xing; Wang, Zhao-Xi; Shao, Min; He, Xiang; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1460–1470; doi:10.1039/c3dt52500g

data_7028627
_publ_section_title
;
 Seven novel coordination polymers constructed by rigid
 4-(4-carboxyphenyl)-terpyridine ligands: synthesis, structural diversity,
 luminescence and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1460
_journal_page_last               1470
_journal_paper_doi               10.1039/c3dt52500g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C132 H90 Mn3 N18 O15'
_chemical_formula_weight         2333.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.411(2)
_cell_angle_beta                 91.251(2)
_cell_angle_gamma                96.172(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6445(11)
_cell_length_b                   17.4956(18)
_cell_length_c                   30.022(3)
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.22
_cell_volume                     5494.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36209
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.69
_diffrn_standards_decay_%        5.11
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         21392
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1909P)^2^+12.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                11798
_reflns_number_total             21392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52500g.txt
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        5494.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028627