Anion-dependent assemblies of a series of Cd(ii) coordination complexes based on an asymmetric multi-dentate ligand and inorganic SBUs: syntheses, crystal structures, and fluorescent properties
Liang, Guorui; Liu, Yaru; Zhang, Xiao; Yi, Zhihui; CrystEngComm 16 (2014) 9896–; doi:10.1039/C4CE01456A

data_7218054
_publ_section_title
;
 Anion-dependent assemblies of a series of Cd(ii) coordination complexes
 based on an asymmetric multi-dentate ligand and inorganic SBUs:
 syntheses, crystal structures, and fluorescent properties
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9896
_journal_paper_doi               10.1039/C4CE01456A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H30 Cd Cl2 N10'
_chemical_formula_sum            'C26 H30 Cd Cl2 N10'
_chemical_formula_weight         665.90
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                73.402(3)
_cell_angle_beta                 80.926(3)
_cell_angle_gamma                68.325(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5360(3)
_cell_length_b                   12.7918(5)
_cell_length_c                   13.7773(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1494.11(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14574
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.633
_diffrn_reflns_theta_min         3.353
_exptl_absorpt_coefficient_mu    7.773
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             676
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0404P)^2^+0.2053P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5063
_reflns_number_total             5608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           lyr5-2-20130618
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_original_cell_volume        1494.12(10)
_cod_database_code               7218054
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.093) H3(0.109) H4(0.12) H5(0.101) H7A(0.08) H7B(0.08)
 H8(0.081) H9(0.08) H11A(0.077) H11B(0.077) H12A(0.096) H12B(0.096) H13A(0.193)
 H13B(0.193) H13C(0.193) H15(0.146) H16(0.154) H17(0.135) H18(0.106)
 H20A(0.096) H20B(0.096) H21(0.081) H22(0.076) H24A(0.114) H24B(0.114)
 H24C(0.114) H24D(0.114) H25A(0.214) H25B(0.214) H25C(0.186) H25D(0.186)
 H26A(0.256) H26B(0.256) H26C(0.256) H26D(0.211) H26E(0.211) H26F(0.211)
 Fixed X: H2(0.1315) H3(-0.0254) H4(0.0193) H5(0.2268) H7A(0.4969) H7B(0.6267)
 H8(0.2869) H9(0.2921) H11A(0.7076) H11B(0.7198) H12A(0.832) H12B(0.8364)
 H13A(0.9944) H13B(1.0703) H13C(0.9999) H15(-0.1248) H16(-0.2823) H17(-0.1956)
 H18(0.0581) H20A(0.4797) H20B(0.3603) H21(0.2299) H22(0.2977) H24A(0.6173)
 H24B(0.5646) H24C(0.5775) H24D(0.5848) H25A(0.7496) H25B(0.7283) H25C(0.8311)
 H25D(0.7832) H26A(0.9605) H26B(0.9071) H26C(0.886) H26D(0.8035) H26E(0.7208)
 H26F(0.8944)
 Fixed Y: H2(0.7715) H3(0.765) H4(0.6008) H5(0.4348) H7A(0.299) H7B(0.3002)
 H8(0.218) H9(0.0929) H11A(0.265) H11B(0.1713) H12A(0.1189) H12B(0.0225)
 H13A(0.0906) H13B(0.0404) H13C(0.1751) H15(0.7144) H16(0.6436) H17(0.4629)
 H18(0.3477) H20A(0.3253) H20B(0.2898) H21(0.1585) H22(0.0331) H24A(0.2383)
 H24B(0.3278) H24C(0.2745) H24D(0.3129) H25A(0.0983) H25B(0.2072) H25C(0.2004)
 H25D(0.0898) H26A(0.1322) H26B(0.1476) H26C(0.257) H26D(0.2419) H26E(0.1525)
 H26F(0.1084)
 Fixed Z: H2(0.3372) H3(0.4815) H4(0.6124) H5(0.6063) H7A(0.5561) H7B(0.4707)
 H8(0.5285) H9(0.4229) H11A(0.3113) H11B(0.2546) H12A(0.4485) H12B(0.3977)
 H13A(0.2635) H13B(0.3678) H13C(0.3247) H15(-0.1276) H16(-0.1749) H17(-0.207)
 H18(-0.1964) H20A(-0.1639) H20B(-0.2009) H21(-0.0651) H22(0.1032) H24A(0.0954)
 H24B(-0.0086) H24C(0.0868) H24D(-0.0315) H25A(-0.0102) H25B(-0.1009)
 H25C(0.0451) H25D(0.0654) H26A(-0.0558) H26B(0.0544) H26C(-0.0374) H26D(-
 0.1161) H26E(-0.1014) H26F(-0.086)
;
_shelx_res_checksum              40793
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'