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_7223623
_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         'C38 H32 Co N4 O12'
_chemical_formula_sum            'C38 H32 Co N4 O12'
_chemical_formula_weight         795.61
_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             2015-12-26
_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                111.300(2)
_cell_angle_beta                 92.619(1)
_cell_angle_gamma                96.173(1)
_cell_formula_units_Z            1
_cell_length_a                   6.6150(5)
_cell_length_b                   10.2951(9)
_cell_length_c                   14.1409(12)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.851
_cell_measurement_theta_min      3.106
_cell_volume                     888.30(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5693
_diffrn_reflns_theta_full        25.0185
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.4872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             411.5832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.8108
_refine_diff_density_min         -0.5868
_refine_diff_density_rms         0.1019
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             6.6792
_refine_ls_goodness_of_fit_ref   0.9988
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9988
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2317
_reflns_number_total             3080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce02174j2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7223621--7223627.cif.'
_cod_database_code               7223623
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(O3')=Sof(O4')=Sof(H4')=1-FVAR(1)
 Sof(O3)=Sof(H3)=Sof(O4)=FVAR(1)
3.a Riding coordinates:
 O6(H6a,H6b)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16)
3.d Tetrahedral OH refined with riding coordinates:
 O3(H3), O4'(H4')
;
_olex2_submission_special_instructions 'No special instructions were received'