Heterometallic Copper(II)‒Potassium 3D Coordination Polymers Driven by Multifunctionalized Azo Derivatives of β-Diketones
Kopylovich, Maximilian N.; Karabach, Yauhen Yu.; Mahmudov, Kamran T.; Haukka, Matti; Kirillov, Alexander M.; Figiel, Paweł J.; Pombeiro, Armando J. L.; Crystal Growth & Design 11 (2011) 4247–; doi:10.1021/cg200615s

data_4501009
_publ_section_title
;
 Heterometallic Copper(II)--Potassium 3D Coordination Polymers Driven by
 Multifunctionalized Azo Derivatives of \b-Diketones
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4247
_journal_paper_doi               10.1021/cg200615s
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C11 H10 Cl Cu K N2 O7 S, H2 O'
_chemical_formula_sum            'C11 H12 Cl Cu K N2 O8 S'
_chemical_formula_weight         470.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.658(4)
_cell_angle_beta                 75.568(5)
_cell_angle_gamma                88.560(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1364(5)
_cell_length_b                   11.4297(9)
_cell_length_c                   11.7485(10)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.96
_cell_volume                     819.91(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2c (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6049
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.4813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'yellowish brown'
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.543
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+8.6414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                2226
_reflns_number_total             2920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200615s_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        819.91(11)
_cod_database_code               4501009