Synthesis, Crystal Structure, and Properties of La4Zn7P10 and La4Mg1.5Zn8.5P12.
Wang, Jian; Lee, Kathleen; Kovnir, Kirill; Inorganic chemistry 56 (2017) 783–790; doi:10.1021/acs.inorgchem.6b02216

data_4345088
_publ_section_title
;
 Synthesis, Crystal Structure, and Properties of La4Zn7P10 and
 La4Mg1.5Zn8.5P12.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1021/acs.inorgchem.6b02216
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'La4 P10 Zn7'
_chemical_formula_weight         1322.93
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.627(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.579(7)
_cell_length_b                   4.1312(18)
_cell_length_c                   14.409(6)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.341
_cell_measurement_theta_min      1.520
_cell_volume                     862.1(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    20.119
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_correction_T_min  0.1963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       0.00115(17)
_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   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0388P)^2^+2.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                683
_reflns_number_total             877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02216_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4345088