Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II)
Camargo-Cortés, Esmit B.; Acosta, Mirna; Martínez, Juan C.; Pineda, Leslie W.; IUCrData 5 (2020) x201092–; doi:10.1107/S2414314620010925

data_1558860
_publ_section_title
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 Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II)
;
_journal_coeditor_code           HB4355
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x201092
_journal_paper_doi               10.1107/S2414314620010925
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Ca (C9 H7 O4)2 (H2 O)4]'
_chemical_formula_sum            'C18 H22 Ca O12'
_chemical_formula_weight         470.44
_chemical_name_systematic
;
Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3477(4)
_cell_length_b                   26.6084(18)
_cell_length_c                   7.7367(5)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.3604
_cell_measurement_theta_min      2.8537
_cell_volume                     1054.37(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32373
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0570
_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^)+3.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2242
_reflns_number_total             2384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4355sup1.cif
_cod_data_source_block           I
_cod_database_code               1558860
_shelx_hkl_checksum              18239
_shelx_res_checksum              20925
_cod_database_fobs_code 1558860