[Pb3Cu2I10(phen)4]n: A novel organic-inorganic hybrid ferromagnetic semiconductor
Fan, Le-Qing; Jin, Xin; Li, Dongxu; Tian, Chong-Bin; Wu, Jihuai; Dalton Trans.  (2017) –; doi:10.1039/C7DT03237D

data_7044410
_publ_section_title
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 [Pb3Cu2I10(phen)4]n: A novel organic-inorganic hybrid ferromagnetic
 semiconductor
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03237D
_journal_year                    2017
_chemical_formula_moiety         'C48 H32 Cu2 I10 N8 Pb3'
_chemical_formula_sum            'C48 H32 Cu2 I10 N8 Pb3'
_chemical_formula_weight         2738.47
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2017-08-24 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 112.263(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0188(6)
_cell_length_b                   15.3408(6)
_cell_length_c                   16.2776(7)
_cell_measurement_reflns_used    4995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.1380
_cell_volume                     3008.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20210
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku,2007)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+3.7078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5640
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03237d2.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7044410