Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)tetrakis(methanol-κ<i>O</i>)calcium methanol tetrasolvate
Kim, Namseok; Noh, Heeso; Yoon, Sungho; Park, Chan Ryang; Acta Crystallographica Section E 69 (2013) m122–m123; doi:10.1107/S1600536813000044

data_2237387
_publ_section_title
;
 Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-\k<i>O</i>)tetrakis(methanol-\k<i>O</i>)calcium
 methanol tetrasolvate
;
_journal_coeditor_code           RU2047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m122
_journal_page_last               m123
_journal_paper_doi               10.1107/S1600536813000044
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ca (C19 H11 F2 O2)2 (C H4 O)4], 4C H4 O'
_chemical_formula_moiety         'C46 H54 Ca F4 O12'
_chemical_formula_sum            'C46 H54 Ca F4 O12'
_chemical_formula_weight         914.97
_chemical_name_systematic
;
Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-
\k<i>O</i>)tetrakis(methanol-\k<i>O</i>)calcium methanol tetrasolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4611(19)
_cell_length_b                   14.2436(18)
_cell_length_c                   20.886(3)
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.17
_cell_volume                     4599.6(10)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32627
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                2624
_reflns_number_total             5709
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        4599.5(10)
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_database_code               2237387
_cod_database_fobs_code          2237387