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_7237078
_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 N4 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C31 H25 N5 O5 Zn'
_chemical_formula_weight         612.95
_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                69.8810(10)
_cell_angle_beta                 72.1480(10)
_cell_angle_gamma                76.809(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3633(5)
_cell_length_b                   12.1048(7)
_cell_length_c                   13.7443(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.12
_cell_volume                     1379.11(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.122
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.8126
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.0121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4299
_reflns_number_total             4843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01261j2.cif
_cod_data_source_block           3_CCDC1
_cod_database_code               7237078
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.716
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C17(H17), C18(H18),
  C8(H8), C7(H7), C31(H31)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              24566
_olex2_submission_special_instructions 'No special instructions were received'