A series of coordination polymers with tuned terphenyl tetracarboxylates and bis-pyridyl ligands with different flexibilities manifesting fluorescence properties and photocatalytic activities
Mu, Bao; Huang, Ru-Dan; CrystEngComm 18 (2016) 986–; doi:10.1039/C5CE02174J

data_7223624
_publ_section_title
;
 A series of coordination polymers with tuned terphenyl tetracarboxylates
 and bis-pyridyl ligands with different flexibilities manifesting
 fluorescence properties and photocatalytic activities
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              986
_journal_paper_doi               10.1039/C5CE02174J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C34 H26 N2 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C34 H30 N2 Ni O12'
_chemical_formula_weight         717.29
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-26 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                68.781(1)
_cell_angle_beta                 64.020(1)
_cell_angle_gamma                88.873(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3587(7)
_cell_length_b                   9.7400(8)
_cell_length_c                   10.5441(9)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5340
_cell_measurement_theta_min      3.0550
_cell_volume                     794.29(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5863
_diffrn_reflns_theta_full        25.0110
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.4995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372.5695
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.6478
_refine_diff_density_min         -0.5513
_refine_diff_density_rms         0.1206
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             6.7785
_refine_ls_goodness_of_fit_ref   1.0460
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0460
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2231
_reflns_number_total             2798
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce02174j2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7223621--7223627.cif.'
_cod_database_code               7223624
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O3(H3), O5(H5a,H5b), O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'