Oxocentered Cu(II) lead selenite honeycomb lattices hosting Cu(I)Cl2 groups obtained by chemical vapor transport reactions
Vadim M. Kovrugin; Marie Colmont; Oleg I. Siidra; Olivier Mentre; Alexander Al-Shuray; Vladislav V. Gurzhiy; Sergey V. Krivovichev; Chem.Commun. 51 (2015) 9563–; doi:10.1039/C5cc01426C

data_7117217
_publ_section_title
;
 Oxocentered Cu(II) lead selenite honeycomb lattices hosting Cu(I)Cl2
 groups obtained by chemical vapor transport reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              9563
_journal_paper_doi               10.1039/C5cc01426C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'Cl7.60 Cu11.60 O16 Pb0.40 Se4, 2(Cl2 Cu), 1.6(K)'
_chemical_formula_sum            'Cl11.6 Cu13.6 K1.6 O16 Pb0.4 Se4'
_chemical_formula_weight         1992.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.965(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.1158(11)
_cell_length_b                   6.1853(4)
_cell_length_c                   9.2672(9)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.21
_cell_volume                     861.75(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5430
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.044
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    15.516
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.840
_exptl_crystal_description       needle
_exptl_crystal_F_000             919
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.247
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+8.8960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1190
_reflns_number_total             1479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01426c2-4.cif
_cod_data_source_block           shelx_3
_cod_original_formula_sum        'Cl11.60 Cu13.60 K1.60 O16 Pb0.40 Se4'
_cod_database_code               7117217