The novel high-pressure/high-temperature compound Co~12~P~7~ determined from synchrotron data
Zurkowski, Claire; Lavina, Barbara; Chariton, Stella; Tkachev, Sergey; Prakapenka, Vitali; Campbell, Andrew; Acta Crystallographica Section E 76 (2020) 1665–1668; doi:10.1107/S2056989020012657

data_2243665
_publ_section_title
;
 The novel high-pressure/high-temperature compound Co~12~P~7~ determined
 from synchrotron data
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1665
_journal_page_last               1668
_journal_paper_doi               10.1107/S2056989020012657
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Co12 P7'
_chemical_formula_weight         923.95
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.253(5)
_cell_length_b                   8.253(5)
_cell_length_c                   3.2902(18)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.67
_cell_measurement_theta_min      2.91
_cell_volume                     194.1(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.662
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measurement_device_type  '13BMD @ APS'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3344
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            592
_diffrn_reflns_theta_full        11.574
_diffrn_reflns_theta_max         14.753
_diffrn_reflns_theta_min         3.207
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.17
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Rigaku OD, 2018)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.905
_exptl_crystal_description       irregular
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.743
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 78 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0219P)^2^+2.8589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                253
_reflns_number_total             321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5583sup1.cif
_cod_data_source_block           Co12P7_at_15GPa
_cod_original_cell_volume        194.1(3)
_cod_database_code               2243665
_shelx_hkl_checksum              46874
_shelx_res_checksum              76174
_cod_database_fobs_code 2243665