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_7714845
_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 Ca Cl2 Mn2 N2 O11, 2(C H4 O)'
_chemical_formula_sum            'C35 H48 Ca Cl2 Mn2 N2 O13'
_chemical_formula_weight         925.61
_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                 104.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3170(10)
_cell_length_b                   18.4788(14)
_cell_length_c                   16.6261(12)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.173
_cell_measurement_theta_min      2.301
_cell_volume                     4252.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7753
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0831P)^2^+4.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6568
_reflns_number_total             7753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01858j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714845--7714848.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714845
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              65815