Rare-Earth Manganese Copper Phosphides REMnCu4P3 (RE = Gd-Ho): The First Quaternary Ordered Variants of the YCo5P3-Type Structure.
Ramachandran, Krishna K.; Stoyko, Stanislav S.; Mullen, C. Scott; Mar, Arthur; Inorganic chemistry 54 (2015) 860–866; doi:10.1021/ic502075x

data_4341394
_publ_section_title
;
 Rare-Earth Manganese Copper Phosphides REMnCu4P3 (RE = Gd-Ho): The First
 Quaternary Ordered Variants of the YCo5P3-Type Structure.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              860
_journal_page_last               866
_journal_paper_doi               10.1021/ic502075x
_journal_volume                  54
_journal_year                    2015
_chemical_formula_structural     'Ho Mn Cu4 P3'
_chemical_formula_sum            'Cu4 Ho Mn P3'
_chemical_formula_weight         566.94
_chemical_name_common
'holmium manganese copper phosphide (1/1/4/3)'
_chemical_name_systematic
'holmium manganese copper phosphide (1/1/4/3)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6489(4)
_cell_length_b                   3.77550(10)
_cell_length_c                   10.8632(4)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      3.22
_cell_volume                     518.78(3)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7113
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.193
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    34.288
_exptl_absorpt_correction_T_max  0.5050
_exptl_absorpt_correction_T_min  0.0601
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.562
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.00102(6)
_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   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0072P)^2^+4.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1026
_reflns_number_total             1108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502075x_si_002.cif
_cod_data_source_block           HoMnCu4P3
_cod_depositor_comments
'Adding full bibliography for 4341391--4341394.cif.'
_cod_database_code               4341394
_shelx_estimated_absorpt_t_min   0.024
_shelx_estimated_absorpt_t_max   0.447
_shelxl_version_number           2013-4
_shelx_res_checksum              51697
_shelx_hkl_checksum              20042