Synthesis, structures and physical properties of mixed-ligand coordination polymers based on a V-shaped dicarboxylic ligand
Yang, Yan-Yan; Lin, Zu-Jin; Liu, Tao-Tao; Liang, Jun; Cao, Rong; CrystEngComm 17 (2015) 1381–; doi:10.1039/C4CE02163K

data_7219154
_publ_section_title
;
 Synthesis, structures and physical properties of mixed-ligand
 coordination polymers based on a V-shaped dicarboxylic ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1381
_journal_paper_doi               10.1039/C4CE02163K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C55 H42 F12 N4 Ni2 O13'
_chemical_formula_weight         1312.35
_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
_audit_update_record
;
2014-10-22 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                111.295(4)
_cell_angle_beta                 90.612(3)
_cell_angle_gamma                91.087(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1471(4)
_cell_length_b                   14.5855(7)
_cell_length_c                   17.4940(7)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.4420
_cell_measurement_theta_min      4.4940
_cell_volume                     2886.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20676
_diffrn_reflns_theta_full        73.70
_diffrn_reflns_theta_max         73.70
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0799
_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^)+(0.0688P)^2^+17.7293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                9785
_reflns_number_total             11282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02163k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7219152--7219155.cif.'
_cod_database_code               7219154