Color tunable entangled coordination polymers based on long flexible bis(imidazole) ligands and phenylenediacetate
Zhang, Mei-Li; Wang, Ji-Jiang; Ma, Zhen-Zhen; Qiao, Lei; New J. Chem. 41 (2017) 12139–12146; doi:10.1039/C7NJ00645D

data_7056601
_publ_section_title
;
 Color tunable entangled coordination polymers based on long flexible
 bis(imidazole) ligands and phenylenediacetate
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              12139
_journal_page_last               12146
_journal_paper_doi               10.1039/C7NJ00645D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C27 H23 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C27 H27 Cd N4 O6'
_chemical_formula_weight         615.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.762(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5928(12)
_cell_length_b                   10.6712(8)
_cell_length_c                   16.0573(11)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.32
_cell_volume                     2658.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14646
_diffrn_reflns_theta_full        25.4989
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8119
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.5388
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1249.3509
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.5440
_refine_diff_density_min         -0.3928
_refine_diff_density_rms         0.0800
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             15.5153
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0270
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.7064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3964
_reflns_number_total             4934
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj00645d2.cif
_cod_data_source_block           5
_cod_database_code               7056601
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8a,H8b} of C8, {H9a,H9b} of C9, {H14a,H14b} of C14
 At 1.5 times of:
  All O(H,H) groups, {H6a,H6b} of C27
2.a Riding coordinates:
 O5(H5a,H5b), C27(H6a,H6b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'