Design, Synthesis, and Characterization of Hybrid Metal-Ligand Hydrogen-Bonded (MLHB) Supramolecular Architectures.
Sommer, Samantha K.; Zakharov, Lev N.; Pluth, Michael D.; Inorganic chemistry 54 (2015) 1912–1918; doi:10.1021/ic502802f

data_4342232
_publ_section_title
;
 Design, Synthesis, and Characterization of Hybrid Metal-Ligand
 Hydrogen-Bonded (MLHB) Supramolecular Architectures.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.1021/ic502802f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C21 H16 N O P'
_chemical_formula_weight         329.32
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
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_cell_angle_beta                 96.827(4)
_cell_angle_gamma                93.940(4)
_cell_formula_units_Z            2
_cell_length_a                   8.866(2)
_cell_length_b                   9.850(3)
_cell_length_c                   10.991(3)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     851.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex 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
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.071
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3003
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0677
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.2729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                2899
_reflns_number_total             3003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502802f_si_002.cif
_cod_data_source_block           mplu4
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342231--4342233.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342232