Six new inorganic‒organic hybrids based on rigid triangular ligands: Syntheses, structures and properties
Li, Na; Huang, Rudan; Journal of Solid State Chemistry 233 (2016) 320–328; doi:10.1016/j.jssc.2015.11.009

data_1561628
_publ_section_title
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 Six new inorganic--organic hybrids based on rigid triangular ligands:
 Syntheses, structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              320
_journal_page_last               328
_journal_paper_doi               10.1016/j.jssc.2015.11.009
_journal_volume                  233
_journal_year                    2016
_chemical_formula_sum            'C30 H30 Cl2 Cu1.5 N12 O42 P W12'
_chemical_formula_weight         3634.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.362(2)
_cell_angle_beta                 83.7000(10)
_cell_angle_gamma                69.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1000(9)
_cell_length_b                   13.8139(11)
_cell_length_c                   21.6501(18)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.249
_cell_measurement_theta_min      3.208
_cell_volume                     3086.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15729
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    22.981
_exptl_absorpt_correction_T_max  0.1541
_exptl_absorpt_correction_T_min  0.0600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3221
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         6.383
_refine_diff_density_min         -9.485
_refine_diff_density_rms         0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.1064
_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^)+(0.1921P)^2^+337.5340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3078
_reflns_number_gt                7942
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-233-320.cif
_cod_data_source_block           140801c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H30 Cl2 Cu1.50 N12 O42 P W12'
_cod_database_code               1561628