Impact of {Os(pap)2} in fine-tuning the binding modes and non-innocent potential of deprotonated 2,2'-bipyridine-3,3'-diol.
Ghosh, Prabir; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5240–5252; doi:10.1039/c6dt00013d

data_7038339
_publ_section_title
;
 Impact of {Os(pap)2} in fine-tuning the binding modes and non-innocent
 potential of deprotonated 2,2'-bipyridine-3,3'-diol.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5240
_journal_page_last               5252
_journal_paper_doi               10.1039/c6dt00013d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H25 N8 O2 Os, Cl O4'
_chemical_formula_sum            'C32 H25 Cl N8 O6 Os'
_chemical_formula_weight         843.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-31 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.833(2)
_cell_length_b                   24.491(5)
_cell_length_c                   13.695(3)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      3.1
_cell_volume                     3627.7(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37396
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.2397
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(a) Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182. (b) Coppens, P.; Leiserowitz, L.; Rabinovich, D. Acta Crystallogr. 1965, 18, 1035-1038'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0158P)^2^+13.7079P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7594
_reflns_number_total             8114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00013d2.cif
_cod_data_source_block           2_clo4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038339--7038342.cif.
;
_cod_original_cell_volume        3627.6(15)
_cod_database_code               7038339
_shelxl_version_number           2012-9
_shelx_estimated_absorpt_t_max   0.691
_shelx_estimated_absorpt_t_min   0.487
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5B-O4B
 2.3 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl1B)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O5A) \\sim Ueq,
Uanis(O5B) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6B) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(O5A) = Uanis(O5B)
4. Others
 Sof(Cl1B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(O3A)=Sof(Cl1A)=Sof(O4A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              91538
_olex2_submission_special_instructions 'No special instructions were received'