Tuning the topologies of MnII complexes with 3-(2-pyridyl)pyrazole and carboxylate ligands by intramolecular hydrogen bonds and the geometries of pendant ligands: crystal structures and magnetic properties
Zou, Ru-Qiang; Liu, Chun-Sen; Shi, Xue-Song; Bu, Xian-He; Ribas, Joan; CrystEngComm 7 (2005) 722–; doi:10.1039/b513269j

data_7238135
_publ_section_title
;
 Tuning the topologies of MnII complexes with 3-(2-pyridyl)pyrazole and
 carboxylate ligands by intramolecular hydrogen bonds and the geometries
 of pendant ligands: crystal structures and magnetic properties
;
_journal_issue                   118
_journal_name_full               CrystEngComm
_journal_page_first              722
_journal_paper_doi               10.1039/b513269j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C76 H50 Mn2 N6 O8'
_chemical_formula_weight         1285.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.449(5)
_cell_angle_beta                 75.466(5)
_cell_angle_gamma                62.991(5)
_cell_formula_units_Z            2
_cell_length_a                   13.687(4)
_cell_length_b                   15.018(4)
_cell_length_c                   17.572(5)
_cell_measurement_reflns_used    1052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.22
_cell_volume                     3114.4(15)
_computing_cell_refinement       smart
_computing_data_collection       'smart, bruker 1998'
_computing_data_reduction        'saint, bruker 1998'
_computing_molecular_graphics    'shelxtl (sheldrick, 1997b)'
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'bruker ccd area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18161
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.704991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs, bruker 1996)'
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6343
_reflns_number_total             12694
_reflns_threshold_expression     I>2s/I
_cod_data_source_file            b513269j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3114.3(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7238135