Chemistry of a series of heterobimetallic complexes MnIII2(Ca<sup>II</sup>/Sr<sup>II</sup>)X<sub>2</sub> (X = Cl<sup>-</sup>, Br<sup>-</sup>).
Bhattacharya, Priyabrata; Bag, Riya; Butcher, Ray J.; Behera, Snehanjali; Mondal, Biswajit; Goswami, Sanchita; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2324–2332; doi:10.1039/d3dt01858j

data_7714846
_publ_section_title
;
 Chemistry of a series of heterobimetallic complexes
 MnIII2(Ca<sup>II</sup>/Sr<sup>II</sup>)X<sub>2</sub> (X = Cl<sup>-</sup>,
 Br<sup>-</sup>).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2324
_journal_page_last               2332
_journal_paper_doi               10.1039/d3dt01858j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H40 Cl2 Mn2 N2 O11 Sr'
_chemical_formula_sum            'C33 H40 Cl2 Mn2 N2 O11 Sr'
_chemical_formula_weight         909.07
_chemical_name_systematic        'Howard UniversityUnited States of America'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.234(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.345(3)
_cell_length_b                   18.298(4)
_cell_length_c                   16.876(3)
_cell_measurement_reflns_used    5712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.934
_cell_measurement_theta_min      2.311
_cell_volume                     4274.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27418
_diffrn_reflns_point_group_measured_fraction_full 0.973
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_diffrn_reflns_theta_full        25.143
_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_min         1.662
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.890
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5158
_reflns_number_total             7434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01858j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714845--7714848.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714846
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              34989
_shelx_fab_checksum              54720