Transition metal complex directed lead bromides with tunable structures and visible light driven photocatalytic properties.
Lei, Xiao-Wu; Yue, Cheng-Yang; Wei, Jun-Chao; Li, Rui-Qing; Li, Yan; Mi, Fu-Qi; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19389–19398; doi:10.1039/c6dt03601e

data_7041160
_publ_section_title
;
 Transition metal complex directed lead bromides with tunable structures
 and visible light driven photocatalytic properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19389
_journal_page_last               19398
_journal_paper_doi               10.1039/c6dt03601e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.25(Br24 Pb8), C36 H24 N6 Ni'
_chemical_formula_sum            'C36 H24 Br6 N6 Ni Pb2'
_chemical_formula_weight         1493.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-08 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                68.759(2)
_cell_angle_beta                 89.049(2)
_cell_angle_gamma                72.207(2)
_cell_formula_units_Z            4
_cell_length_a                   14.4931(19)
_cell_length_b                   17.568(2)
_cell_length_c                   18.275(2)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.22
_cell_volume                     4106.2(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48380
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         1.484
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.507
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         18649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11707
_reflns_number_total             18649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03601e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041156--7041161.cif.'
_cod_original_cell_volume        4106.2(9)
_cod_database_code               7041160
_shelx_estimated_absorpt_t_max   0.275
_shelx_estimated_absorpt_t_min   0.236
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C68(H68), C20(H20), C25(H25), C31(H31), C65(H65), C32(H32),
 C67(H67), C64(H64), C15(H15), C37(H37), C61(H61), C56(H56), C30(H30), C18(H18),
  C63(H63), C54(H54), C27(H27), C55(H55), C26(H26), C28(H28), C49(H49),
 C14(H14), C8(H8), C66(H66), C19(H19), C50(H50), C44(H44), C2(H2), C43(H43),
 C51(H51), C62(H62), C29(H29), C53(H53), C39(H39), C16(H16), C7(H7), C38(H38),
 C52(H52), C42(H42), C17(H17), C6(H6), C5(H5), C41(H41), C4(H4), C3(H3),
 C40(H40)
;
_shelx_fab_checksum              65896
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'