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_7038341
_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         'C54 H42 N14 O2 Os2, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C55 H44 Cl4 N14 O10 Os2'
_chemical_formula_weight         1583.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-29 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.528(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.706(8)
_cell_length_b                   14.289(4)
_cell_length_c                   35.063(9)
_cell_measurement_reflns_used    5320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.9
_cell_volume                     12522(6)
_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      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.2924
_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            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11006
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+174.7466P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9578
_reflns_number_total             11006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00013d2.cif
_cod_data_source_block           5a_ClO4_2
_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_database_code               7038341
_shelxl_version_number           2012-9
_shelx_estimated_absorpt_t_max   0.565
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-O7
 1.42 with sigma of 0.02
 Cl2-O8
 1.42 with sigma of 0.02
 Cl2-O10
 1.42 with sigma of 0.02
 Cl2-O9
 1.42 with sigma of 0.02
 O7-O8
 2.35 with sigma of 0.04
 O7-O9
 2.35 with sigma of 0.04
 O7-O10
 2.35 with sigma of 0.04
 O7-O8
 2.35 with sigma of 0.04
 O9-O10
 2.35 with sigma of 0.04
 O8-O10
 2.35 with sigma of 0.04
 O8-O9
 2.35 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
 C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52)
;
_shelx_res_checksum              90621
_olex2_submission_special_instructions 'No special instructions were received'