Enclathration of X@La4Tetrahedra in Channels of Zn‒P Frameworks in La3Zn4P6X (X = Cl, Br)
Wang, Jian; Kaseman, Derrick; Lee, Kathleen; Sen, Sabyasachi; Kovnir, Kirill; Chemistry of Materials 28 (2016) 4741–; doi:10.1021/acs.chemmater.6b01752

data_4002670
_publ_section_title
;
 Enclathration of X@La4Tetrahedra in Channels of Zn--P Frameworks in
 La3Zn4P6X (X = Cl, Br)
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4741
_journal_paper_doi               10.1021/acs.chemmater.6b01752
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Cl La3 P6 Zn4'
_chemical_formula_weight         899.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0576(5)
_cell_length_b                   13.6319(16)
_cell_length_c                   21.547(3)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.577
_cell_measurement_theta_min      2.989
_cell_volume                     1191.8(3)
_computing_cell_refinement       'SMART	V5.625	(Bruker	2000)'
_computing_data_collection       'SMART	V5.625	(Bruker	2000)'
_computing_data_reduction        'SAINT	V6.32	(Bruker	2001)'
_computing_publication_material  'SHELXL-97	(Sheldrick	1997)'
_computing_structure_refinement  'SHELXL-97	(Sheldrick	1997)'
_computing_structure_solution    'SHELXS-97	(Sheldrick	1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker	APEX	II	CCD	area-detector'
_diffrn_measurement_method       'profile	data	from	\w	scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    19.391
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker	2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.013
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+6.2983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                856
_reflns_number_total             1058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b01752_si_002.cif
_cod_data_source_block           x1
_cod_original_cell_volume        1191.8(2)
_cod_database_code               4002670
_shelx_estimated_absorpt_t_min   0.444
_shelx_estimated_absorpt_t_max   0.698
_shelxl_version_number           2014/6
_shelx_res_checksum              39118
_shelx_hkl_checksum              9819