Paradoxical design of a serendipitous pyrazolate bridging mode: a pragmatic strategy for inducing ineluctable ferromagnetic coupling.
Roy, Manasi; Pal, Arun K.; Adhikary, Amit; Datta, Ayan; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13704–13716; doi:10.1039/d0dt02468f

data_7705375
_publ_section_title
;
 Paradoxical design of a serendipitous pyrazolate bridging mode: a
 pragmatic strategy for inducing ineluctable ferromagnetic coupling.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13704
_journal_page_last               13716
_journal_paper_doi               10.1039/d0dt02468f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C46 H34 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1088.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.242(6)
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    1524
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.37
_cell_volume                     2173.6(7)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31581
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_diffrn_reflns_theta_max         28.99
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_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.1030 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     333
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2915
_reflns_number_total             5569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02468f2.cif
_cod_data_source_block           mr311215_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705371--7705375.cif.
;
_cod_original_cell_volume        2173.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7705375