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_7117216
_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         'Cl8 Cu11 O16 Pb2 Se4, Cl2 Cu'
_chemical_formula_sum            'Cl10 Cu12 O16 Pb2 Se4'
_chemical_formula_weight         2103.20
_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                 119.3111(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4956(4)
_cell_length_b                   6.14540(10)
_cell_length_c                   15.2985(4)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.53
_cell_volume                     1516.25(6)
_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 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8423
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.039
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    25.022
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.185
_refine_diff_density_min         -3.387
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0360P)^2^+18.6394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2665
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01426c2-4.cif
_cod_data_source_block           shelx_2
_cod_database_code               7117216