Tetrahedral M(II) based binuclear double-stranded helicates: single-ion-magnet and fluorescence behaviour.
Mondal, Amit Kumar; Parmar, Vijay Singh; Biswas, Soumava; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4548–4557; doi:10.1039/c5dt04173b

data_7038131
_publ_section_title
;
 Tetrahedral M(II) based binuclear double-stranded helicates:
 single-ion-magnet and fluorescence behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4548
_journal_page_last               4557
_journal_paper_doi               10.1039/c5dt04173b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C60 H52 Co2 N4 O10'
_chemical_formula_sum            'C60 H52 Co2 N4 O10'
_chemical_formula_weight         1106.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2016-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.796(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.360(4)
_cell_length_b                   20.040(5)
_cell_length_c                   24.584(7)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.226
_cell_measurement_theta_min      1.986
_cell_volume                     6871(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.9897
_diffrn_measured_fraction_theta_max 0.9897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            159813
_diffrn_reflns_theta_full        25.2258
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.0701
_exptl_crystal_description       block
_exptl_crystal_F_000             2296.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.9161
_refine_diff_density_min         -1.2742
_refine_diff_density_rms         0.1024
_refine_ls_d_res_high            0.8338
_refine_ls_d_res_low             9.6142
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0497
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+4.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                7614
_reflns_number_total             12273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04173b2.cif
_cod_data_source_block           AMCo2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 7038130--7038133.cif.
;
_cod_database_code               7038131
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Rigid bond restraints
 C79A, C79B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C79A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C79A) = Uanis(C79B)
Uanis(C79A) = Uanis(C79B)
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C79B(0.6) H79a(0.6) H79b(0.6) C80B(0.4) H80a(0.4) H80b(0.4)
 H80c(0.4) C82B(0.4) H82a(0.4) H82b(0.4) H82c(0.4) C1A(0.6) H1Aa(0.6) H1Ab(0.6)
 C1B(0.4) H1Ba(0.4) H1Bb(0.4) C82A(0.6) H82d(0.6) H82e(0.6) H82f(0.6) C80A(0.6)
 H80d(0.6) H80e(0.6) H80f(0.6) C79A(0.4) H79c(0.4) H79d(0.4)
7.a Secondary CH2 refined with riding coordinates:
 C75(H75a,H75b), C77(H77a,H77b), C79B(H79a,H79b), C1A(H1Aa,H1Ab), C1B(H1Ba,
 H1Bb), C79A(H79c,H79d)
7.b Me refined with riding coordinates:
 C76(H76a,H76b,H76c), C78(H78a,H78b,H78c)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
 C26(H26), C29(H29), C31(H31), C32(H32), C33(H33), C36(H36), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C57(H57), C61(H61), C62(H62), C65(H65), C68(H68), C70(H70), C72(H72),
  C71(H71)
7.d Idealised Me refined as rotating group:
 C80B(H80a,H80b,H80c), C82B(H82a,H82b,H82c), C82A(H82d,H82e,H82f), C80A(H80d,
 H80e,H80f)
;
_olex2_submission_special_instructions 'No special instructions were received'