Bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)bis(3,3'',5,5''-tetramethyl-[1,1':3',1''-terphenyl]-2'-carboxylato-κ<i>O</i>)iron(II) dichloromethane monosolvate
Jeon, Yeojin; Sivanesan, Dharmalingam; Yoon, Sungho; Acta Crystallographica Section E 68 (2012) m631–m632; doi:10.1107/S1600536812015553

data_2234793
_publ_section_title
;
 Bis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(3,3'',5,5''-tetramethyl-[1,1':3',1''-terphenyl]-2'-carboxylato-\k<i>O</i>)iron(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           RZ2736
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m631
_journal_page_last               m632
_journal_paper_doi               10.1107/S1600536812015553
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C23 H21 O2)2 (C5 H8 N2)2], C H2 Cl2'
_chemical_formula_moiety         'C56 H58 Fe N4 O4, C H2 Cl2'
_chemical_formula_sum            'C57 H60 Cl2 Fe N4 O4'
_chemical_formula_weight         991.84
_chemical_name_systematic
;
Bis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(3,3'',5,5''-tetramethyl-
[1,1':3',1''-terphenyl]-2'-carboxylato-\k<i>O</i>)iron(II) dichloromethane
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                111.11(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                109.06(3)
_cell_formula_units_Z            2
_cell_length_a                   12.363(3)
_cell_length_b                   14.796(3)
_cell_length_c                   16.735(3)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     2665.8(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick,2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20058
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0879P)^2^+1.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                8147
_reflns_number_total             9561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2736.cif
_cod_data_source_block           I
_cod_original_cell_volume        2665.7(13)
_cod_database_code               2234793
_cod_database_fobs_code          2234793