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_7117215
_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 Cu10 O16 Pb2 Se4'
_chemical_formula_sum            'Cl7 Cu10 O16 Pb2 Se4'
_chemical_formula_weight         1869.77
_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                 109.869(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.605(17)
_cell_length_b                   6.204(6)
_cell_length_c                   12.673(12)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.33
_cell_volume                     1376(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.942
_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  0.0931
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.286
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    25.775
_exptl_absorpt_correction_T_max  0.4029
_exptl_absorpt_correction_T_min  0.3107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       0.000094(15)
_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   0.716
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1822
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01426c2-4.cif
_cod_data_source_block           shelx_1
_cod_database_code               7117215