Dicarboxylate-induced structural diversity of luminescent ZnII/CdII coordination polymers derived from V-shaped bis-benzimidazole
Yao, Shu-Li; Zheng, Teng-Fei; Tian, Xue-Mei; Liu, Sui-Jun; Cao, Chen; Zhu, Ze-Hao; Chen, Yong-Qiang; Chen, Jing-Lin; Wen, He-Rui; CrystEngComm 20 (2018) 5822–; doi:10.1039/C8CE01261J

data_7237077
_publ_section_title
;
 Dicarboxylate-induced structural diversity of luminescent ZnII/CdII
 coordination polymers derived from V-shaped bis-benzimidazole
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5822
_journal_paper_doi               10.1039/C8CE01261J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C28 H18 Cd N4 O4, C3 H6 N O'
_chemical_formula_sum            'C31 H24 Cd N5 O5'
_chemical_formula_weight         658.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-03 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                68.118(2)
_cell_angle_beta                 76.862(2)
_cell_angle_gamma                81.009(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6340(7)
_cell_length_b                   12.2099(8)
_cell_length_c                   12.9166(9)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.90
_cell_volume                     1368.70(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14766
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.903
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.642
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.1648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             4813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01261j2.cif
_cod_data_source_block           6
_cod_database_code               7237077
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.755
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cd1-O4
 4.5 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C20(H20), C25(H25), C1(H1), C26(H26), C23(H23),
 C16(H16), C6(H6), C17(H17), C18(H18), C13(H13), C24(H24), C10(H10), C5(H5),
 C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              21048
_olex2_submission_special_instructions 'No special instructions were received'