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_7237075
_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         'C34 H22 Cd N4 O5, H2 O'
_chemical_formula_sum            'C34 H24 Cd N4 O6'
_chemical_formula_weight         696.98
_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   mixed
_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                100.6360(10)
_cell_angle_beta                 106.3050(10)
_cell_angle_gamma                103.4970(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4915(6)
_cell_length_b                   12.5940(6)
_cell_length_c                   13.9443(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.91
_cell_volume                     1656.63(15)
_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      294.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            24125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.909
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8430
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;

;
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      16.658
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+2.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5168
_reflns_number_total             5824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01261j2.cif
_cod_data_source_block           5
_cod_database_code               7237075
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cd1-O4
 2.3 with sigma of 0.01
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H), C7(HA), C28(HB), C17(HC), C3(HD), C23(HE), C33(HF), C20(HG), C12(HH),
 C10(HI), C4(HJ), C6(HK), C13(HL), C32(HM), C19(HN), C30(HO), C18(HP), C9(HQ),
 C31(HR), C26(HS), C27(HT), C25(HU)
;
_shelx_res_checksum              16094
_olex2_submission_special_instructions 'No special instructions were received'