Crystal structure of tetraaquabis(μ2-4-chlorobenzoato-κ2 O:O,O′)bis(4-chlorobenzoato-κO)bis(1,10-phenanthroline-κ2 N,N′)distrontium(II), C52H40Cl4N4O12Sr2
Hu, Ling-Xia; Zhang, Bi-Song; Qiu, Jing-Ping; Wu, Chang-Sheng; Liu, Zhen-Xiang; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 715–717; doi:10.1515/ncrs-2015-0243

data_8106985
_publ_section_title
;
 Crystal structure of tetraaquabis(\m2-4-chlorobenzoato-\k2
 O:O,O&#x2032;)bis(4-chlorobenzoato-\kO)bis(1,10-phenanthroline-\k2
 N,N&#x2032;)distrontium(II), C52H40Cl4N4O12Sr2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              715
_journal_page_last               717
_journal_paper_doi               10.1515/ncrs-2015-0243
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C52 H40 Cl4 N4 O12 Sr2'
_chemical_formula_weight         1229.92
_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_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
_cell_angle_alpha                75.56(3)
_cell_angle_beta                 81.96(3)
_cell_angle_gamma                73.84(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9531(18)
_cell_length_b                   9.0657(18)
_cell_length_c                   16.911(3)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.05
_cell_volume                     1273.0(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0262P)^2^+0.7665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3783
_reflns_number_total             4461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0243_suppl.cif
_cod_data_source_block           d
_cod_original_cell_volume        1273.0(4)
_cod_original_sg_symbol_Hall     ' -p 1 '
_cod_database_code               8106985