Potassium induced stitching of a flexible tripodal ligand into a bi-metallic two-dimensional coordination polymer for photo-degradation of organic dyes.
Bhardwaj, Vimal K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8801–8804; doi:10.1039/c5dt01215e

data_7035118
_publ_section_title
;
 Potassium induced stitching of a flexible tripodal ligand into a
 bi-metallic two-dimensional coordination polymer for photo-degradation of
 organic dyes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8801
_journal_page_last               8804
_journal_paper_doi               10.1039/c5dt01215e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H24 K N7 Ni O9, C2 H3 N'
_chemical_formula_sum            'C29 H27 K N8 Ni O9'
_chemical_formula_weight         729.40
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.26 svn.r2951 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2014-09-02 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.1090(10)
_cell_angle_beta                 93.3900(10)
_cell_angle_gamma                93.6440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6994(4)
_cell_length_b                   12.5806(5)
_cell_length_c                   14.3433(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1854.42(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74033
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                7550
_reflns_number_total             8571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01215e2.cif
_cod_data_source_block           vb19z1
_cod_depositor_comments          'Adding full bibliography for 7035118.cif.'
_cod_database_code               7035118
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H20(0.051) H8A(0.047) H8B(0.047) H23(0.053) H5(0.046) H14(0.057)
 H3(0.054) H18A(0.06) H18B(0.06) H12(0.059) H2(0.053) H17A(0.054) H17B(0.054)
 H16(0.052) H11(0.056) H25(0.049) H7(0.042) H26A(0.058) H26B(0.058) H21(0.058)
 H9A(0.054) H9B(0.054) H27A(0.063) H27B(0.063) H1AA(0.212) H1AB(0.212)
 H1AC(0.212)
 Fixed X: H20(0.125) H8A(-0.0983) H8B(-0.1326) H23(-0.2385) H5(0.2724)
 H14(0.325) H3(0.6099) H18A(-0.0565) H18B(-0.058) H12(0.3784) H2(0.5159)
 H17A(0.1493) H17B(0.1254) H16(0.2214) H11(0.2732) H25(-0.2008) H7(0.0855)
 H26A(-0.2008) H26B(-0.0771) H21(-0.0129) H9A(-0.2192) H9B(-0.0855) H27A(-
 0.2408) H27B(-0.2642) H1AA(0.0246) H1AB(0.1009) H1AC(-0.0307)
 Fixed Y: H20(0.7852) H8A(0.4398) H8B(0.5606) H23(0.9098) H5(0.3343)
 H14(0.8542) H3(0.4917) H18A(0.4571) H18B(0.5818) H12(1.135) H2(0.6376)
 H17A(0.5366) H17B(0.4971) H16(0.6946) H11(1.0529) H25(0.8417) H7(0.4076)
 H26A(0.8039) H26B(0.7693) H21(0.8685) H9A(0.4392) H9B(0.4023) H27A(0.6321)
 H27B(0.6189) H1AA(0.9563) H1AB(0.9326) H1AC(0.9801)
 Fixed Z: H20(-0.0513) H8A(0.0746) H8B(0.1223) H23(0.087) H5(0.02) H14(0.5933)
 H3(0.1249) H18A(0.3911) H18B(0.4472) H12(0.5131) H2(0.2146) H17A(0.4331)
 H17B(0.3199) H16(0.4954) H11(0.3662) H25(0.2202) H7(0.0616) H26A(0.351)
 H26B(0.3956) H21(-0.1313) H9A(0.2055) H9B(0.2263) H27A(0.3842) H27B(0.2728)
 H1AA(0.6028) H1AB(0.6908) H1AC(0.7043)
;
_olex2_submission_special_instructions 'No special instructions were received'